5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C29H37ClN8O — CID 175424645

IUPAC5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N(c1ncc(Cl)c(N)n1)c1cccc2c1NCC2
InChIInChI=1S/C29H37ClN8O/c1-35-14-16-37(17-15-35)21-9-12-36(13-10-21)22-6-7-24(26(18-22)39-2)38(29-33-19-23(30)28(31)34-29)25-5-3-4-20-8-11-32-27(20)25/h3-7,18-19,21,32H,8-17H2,1-2H3,(H2,31,33,34)
InChIKeyVSBVHEKMRQNGAZ-UHFFFAOYSA-N
MW549.12 g/mol
LogP4.37
Rot. Bonds6

About 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 175424645) has the molecular formula C29H37ClN8O and a molecular weight of 549.12 g/mol. Its IUPAC name is 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID175424645
Molecular FormulaC29H37ClN8O
Molecular Weight549.12 g/mol
Exact Mass548.28
IUPAC Name5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N(c1ncc(Cl)c(N)n1)c1cccc2c1NCC2
InChIInChI=1S/C29H37ClN8O/c1-35-14-16-37(17-15-35)21-9-12-36(13-10-21)22-6-7-24(26(18-22)39-2)38(29-33-19-23(30)28(31)34-29)25-5-3-4-20-8-11-32-27(20)25/h3-7,18-19,21,32H,8-17H2,1-2H3,(H2,31,33,34)
InChIKeyVSBVHEKMRQNGAZ-UHFFFAOYSA-N
XLogP4.37
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.12
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
CID 144787336
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 165391438
5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 11657343
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
CID 167014239
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
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N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 171783269

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 175424645) is 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N(c1ncc(Cl)c(N)n1)c1cccc2c1NCC2.
What is the InChIKey of 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is VSBVHEKMRQNGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN8O/c1-35-14-16-37(17-15-35)21-9-12-36(13-10-21)22-6-7-24(26(18-22)39-2)38(29-33-19-23(30)28(31)34-29)25-5-3-4-20-8-11-32-27(20)25/h3-7,18-19,21,32H,8-17H2,1-2H3,(H2,31,33,34).
What are the key properties of 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 549.12 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 175424645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).