4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine

C29H37N9O — CID 156704700

IUPAC4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C29H37N9O/c1-20-18-30-29(34-28(20)32-22-5-4-21-19-31-35-26(21)16-22)33-25-7-6-24(17-27(25)39-3)37-10-8-23(9-11-37)38-14-12-36(2)13-15-38/h4-7,16-19,23H,8-15H2,1-3H3,(H,31,35)(H2,30,32,33,34)
InChIKeyJOCJOJHKDUXVEF-UHFFFAOYSA-N
MW527.68 g/mol
LogP4.37
Rot. Bonds7

About 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine

4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 156704700) has the molecular formula C29H37N9O and a molecular weight of 527.68 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID156704700
Molecular FormulaC29H37N9O
Molecular Weight527.68 g/mol
Exact Mass527.31
IUPAC Name4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C29H37N9O/c1-20-18-30-29(34-28(20)32-22-5-4-21-19-31-35-26(21)16-22)33-25-7-6-24(17-27(25)39-3)37-10-8-23(9-11-37)38-14-12-36(2)13-15-38/h4-7,16-19,23H,8-15H2,1-3H3,(H,31,35)(H2,30,32,33,34)
InChIKeyJOCJOJHKDUXVEF-UHFFFAOYSA-N
XLogP4.37
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine (CID 156704700) is 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccc3cn[nH]c3c2)n1.
What is the InChIKey of 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is JOCJOJHKDUXVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O/c1-20-18-30-29(34-28(20)32-22-5-4-21-19-31-35-26(21)16-22)33-25-7-6-24(17-27(25)39-3)37-10-8-23(9-11-37)38-14-12-36(2)13-15-38/h4-7,16-19,23H,8-15H2,1-3H3,(H,31,35)(H2,30,32,33,34).
What are the key properties of 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 527.68 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 156704700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).