tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine

C116H141ClN28 — CID 158904075

IUPACtris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine
SMILESCC(C)(C)NC1CCNCC1.Cc1cc(Nc2cc(Cl)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1
InChIInChI=1S/3C29H35N7.C20H16ClN5.C9H20N2/c3*1-20-18-22(10-11-24(20)34-28-30-14-7-15-31-28)32-27-19-26(23-8-5-6-9-25(23)33-27)36-16-12-21(13-17-36)35-29(2,3)4;1-13-11-14(7-8-17(13)26-20-22-9-4-10-23-20)24-19-12-16(21)15-5-2-3-6-18(15)25-19;1-9(2,3)11-8-4-6-10-7-5-8/h3*5-11,14-15,18-19,21,35H,12-13,16-17H2,1-4H3,(H,32,33)(H,30,31,34);2-12H,1H3,(H,24,25)(H,22,23,26);8,10-11H,4-7H2,1-3H3
InChIKeyJFUXEQRSIFFEEE-UHFFFAOYSA-N
MW1963.05 g/mol
LogP25.13
Rot. Bonds23

About tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine

tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine (PubChem CID 158904075) has the molecular formula C116H141ClN28 and a molecular weight of 1963.05 g/mol. Its IUPAC name is tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Nametris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine
PubChem CID158904075
Molecular FormulaC116H141ClN28
Molecular Weight1963.05 g/mol
Exact Mass1961.16
IUPAC Nametris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine
SMILESCC(C)(C)NC1CCNCC1.Cc1cc(Nc2cc(Cl)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1
InChIInChI=1S/3C29H35N7.C20H16ClN5.C9H20N2/c3*1-20-18-22(10-11-24(20)34-28-30-14-7-15-31-28)32-27-19-26(23-8-5-6-9-25(23)33-27)36-16-12-21(13-17-36)35-29(2,3)4;1-13-11-14(7-8-17(13)26-20-22-9-4-10-23-20)24-19-12-16(21)15-5-2-3-6-18(15)25-19;1-9(2,3)11-8-4-6-10-7-5-8/h3*5-11,14-15,18-19,21,35H,12-13,16-17H2,1-4H3,(H,32,33)(H,30,31,34);2-12H,1H3,(H,24,25)(H,22,23,26);8,10-11H,4-7H2,1-3H3
InChIKeyJFUXEQRSIFFEEE-UHFFFAOYSA-N
XLogP25.13
TPSA320.79 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001963.05
LogP ≤ 525.13
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
5-Methyl-6-[(6-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 463891
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
N-(3-chlorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 929366
N-[(3-chlorophenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2465035
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
2-(2-chlorophenyl)-N-pyridin-4-ylquinazolin-4-amine
CID 3232645
N-(1-Benzylpiperidin-4-YL)-2-(pyridin-3-YL)quinazolin-4-amine
CID 4882879
2-(3-chlorophenyl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 9880709

Frequently Asked Questions

What is the IUPAC name of tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine?
The IUPAC name of tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine (CID 158904075) is tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine.
What is the SMILES notation for tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine?
The canonical SMILES for tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine is CC(C)(C)NC1CCNCC1.Cc1cc(Nc2cc(Cl)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1.Cc1cc(Nc2cc(N3CCC(NC(C)(C)C)CC3)c3ccccc3n2)ccc1Nc1ncccn1.
What is the InChIKey of tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine?
The InChIKey is JFUXEQRSIFFEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H35N7.C20H16ClN5.C9H20N2/c3*1-20-18-22(10-11-24(20)34-28-30-14-7-15-31-28)32-27-19-26(23-8-5-6-9-25(23)33-27)36-16-12-21(13-17-36)35-29(2,3)4;1-13-11-14(7-8-17(13)26-20-22-9-4-10-23-20)24-19-12-16(21)15-5-2-3-6-18(15)25-19;1-9(2,3)11-8-4-6-10-7-5-8/h3*5-11,14-15,18-19,21,35H,12-13,16-17H2,1-4H3,(H,32,33)(H,30,31,34);2-12H,1H3,(H,24,25)(H,22,23,26);8,10-11H,4-7H2,1-3H3.
What are the key properties of tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine?
tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine has a molecular weight of 1963.05 g/mol, XLogP of 25.13, 23 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 158904075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).