1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one

C25H33N7O — CID 167571376

IUPAC1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc(CCC(=O)C(=CN)/C=N/C(C)(C)C)c(C)c2)n1
InChIInChI=1S/C25H33N7O/c1-17-12-19(22-10-11-29-24(32-22)31-21(14-27)16-28-5)7-6-18(17)8-9-23(33)20(13-26)15-30-25(2,3)4/h6-7,10-16H,8-9,26-27H2,1-5H3,(H,29,31,32)/b20-13?,21-14?,28-16+,30-15+
InChIKeyRXBFMZMIEWLUDP-QBUILVMJSA-N
MW447.59 g/mol
LogP3.58
Rot. Bonds9

About 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one

1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one (PubChem CID 167571376) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one.

Molecular Properties

Compound Name1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one
PubChem CID167571376
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc(CCC(=O)C(=CN)/C=N/C(C)(C)C)c(C)c2)n1
InChIInChI=1S/C25H33N7O/c1-17-12-19(22-10-11-29-24(32-22)31-21(14-27)16-28-5)7-6-18(17)8-9-23(33)20(13-26)15-30-25(2,3)4/h6-7,10-16H,8-9,26-27H2,1-5H3,(H,29,31,32)/b20-13?,21-14?,28-16+,30-15+
InChIKeyRXBFMZMIEWLUDP-QBUILVMJSA-N
XLogP3.58
TPSA131.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
CID 144863361
tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 167534054
3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167710846
3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167620814
2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
CID 174104492
(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167673042
N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 167685380
tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 153364009
2-N-(4-methoxypyrimidin-2-yl)-3-methyliminoprop-1-ene-1,2-diamine
CID 167589522
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
CID 157087381
N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide
CID 167622445
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158018205

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one?
The IUPAC name of 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one (CID 167571376) is 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one.
What is the SMILES notation for 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one?
The canonical SMILES for 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one is C/N=C/C(=CN)Nc1nccc(-c2ccc(CCC(=O)C(=CN)/C=N/C(C)(C)C)c(C)c2)n1.
What is the InChIKey of 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one?
The InChIKey is RXBFMZMIEWLUDP-QBUILVMJSA-N. The full InChI is InChI=1S/C25H33N7O/c1-17-12-19(22-10-11-29-24(32-22)31-21(14-27)16-28-5)7-6-18(17)8-9-23(33)20(13-26)15-30-25(2,3)4/h6-7,10-16H,8-9,26-27H2,1-5H3,(H,29,31,32)/b20-13?,21-14?,28-16+,30-15+.
What are the key properties of 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one?
1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one has a molecular weight of 447.59 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one is sourced from PubChem (CID 167571376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).