N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride

C49H73ClN14O — CID 167687679

IUPACN-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc(CN)c(C)c2)n1.C/N=C/C(=CN)Nc1nccc(-c2ccc(CNC(=O)N3CCC(C(C)(C)C)C3)c(C)c2)n1.CC(C)(C)C1CCNC1.Cl
InChIInChI=1S/C25H35N7O.C16H20N6.C8H17N.ClH/c1-17-12-18(22-8-10-28-23(31-22)30-21(13-26)15-27-5)6-7-19(17)14-29-24(33)32-11-9-20(16-32)25(2,3)4;1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2;1-8(2,3)7-4-5-9-6-7;/h6-8,10,12-13,15,20H,9,11,14,16,26H2,1-5H3,(H,29,33)(H,28,30,31);3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22);7,9H,4-6H2,1-3H3;1H/b21-13?,27-15+;14-9?,19-10+;;
InChIKeyWTKLCRFLNBIDFN-RRBLCVHFSA-N
MW909.67 g/mol
LogP7.83
Rot. Bonds11

About N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride

N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride (PubChem CID 167687679) has the molecular formula C49H73ClN14O and a molecular weight of 909.67 g/mol. Its IUPAC name is N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride
PubChem CID167687679
Molecular FormulaC49H73ClN14O
Molecular Weight909.67 g/mol
Exact Mass908.58
IUPAC NameN-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc(CN)c(C)c2)n1.C/N=C/C(=CN)Nc1nccc(-c2ccc(CNC(=O)N3CCC(C(C)(C)C)C3)c(C)c2)n1.CC(C)(C)C1CCNC1.Cl
InChIInChI=1S/C25H35N7O.C16H20N6.C8H17N.ClH/c1-17-12-18(22-8-10-28-23(31-22)30-21(13-26)15-27-5)6-7-19(17)14-29-24(33)32-11-9-20(16-32)25(2,3)4;1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2;1-8(2,3)7-4-5-9-6-7;/h6-8,10,12-13,15,20H,9,11,14,16,26H2,1-5H3,(H,29,33)(H,28,30,31);3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22);7,9H,4-6H2,1-3H3;1H/b21-13?,27-15+;14-9?,19-10+;;
InChIKeyWTKLCRFLNBIDFN-RRBLCVHFSA-N
XLogP7.83
TPSA222.77 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500909.67
LogP ≤ 57.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(1-(4-(Naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamine
CID 25199517
3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139435
N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
CID 118139808
(3S)-3-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide
CID 166634307
1-(4-(Naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-amine
CID 25216880
5-methyl-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 60167891
2-(2-Isopropylphenyl)-5,6-dimethyl-N-(4-(pyridin-3-yl)benzyl)pyrimidin-4-amine
CID 60167929
1-Ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea
CID 67449631
6-methyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine
CID 60167869
N-((1-(4-(naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methyl)acetamide
CID 44551057
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 58072766
N-[1-[4-[2-[2-(3-phenylpiperidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635256

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride?
The IUPAC name of N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride (CID 167687679) is N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride.
What is the SMILES notation for N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride?
The canonical SMILES for N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride is C/N=C/C(=CN)Nc1nccc(-c2ccc(CN)c(C)c2)n1.C/N=C/C(=CN)Nc1nccc(-c2ccc(CNC(=O)N3CCC(C(C)(C)C)C3)c(C)c2)n1.CC(C)(C)C1CCNC1.Cl.
What is the InChIKey of N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride?
The InChIKey is WTKLCRFLNBIDFN-RRBLCVHFSA-N. The full InChI is InChI=1S/C25H35N7O.C16H20N6.C8H17N.ClH/c1-17-12-18(22-8-10-28-23(31-22)30-21(13-26)15-27-5)6-7-19(17)14-29-24(33)32-11-9-20(16-32)25(2,3)4;1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2;1-8(2,3)7-4-5-9-6-7;/h6-8,10,12-13,15,20H,9,11,14,16,26H2,1-5H3,(H,29,33)(H,28,30,31);3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22);7,9H,4-6H2,1-3H3;1H/b21-13?,27-15+;14-9?,19-10+;;.
What are the key properties of N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride?
N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride has a molecular weight of 909.67 g/mol, XLogP of 7.83, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride is sourced from PubChem (CID 167687679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).