N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine

C28H29ClFN9 — CID 131973705

IUPACN-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine
SMILESCc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCN[C@H](C)C3)nc(CN(C)Cc3ncccn3)nc2c1F
InChIInChI=1S/C28H29ClFN9/c1-16-5-6-18-12-34-37-26(18)23(16)24-20(29)11-19-27(25(24)30)35-22(15-38(3)14-21-32-7-4-8-33-21)36-28(19)39-10-9-31-17(2)13-39/h4-8,11-12,17,31H,9-10,13-15H2,1-3H3,(H,34,37)/t17-/m1/s1
InChIKeyREGDKXGDXLZTSW-QGZVFWFLSA-N
MW546.05 g/mol
LogP4.49
Rot. Bonds6

About N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine

N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine (PubChem CID 131973705) has the molecular formula C28H29ClFN9 and a molecular weight of 546.05 g/mol. Its IUPAC name is N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine.

Molecular Properties

Compound NameN-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine
PubChem CID131973705
Molecular FormulaC28H29ClFN9
Molecular Weight546.05 g/mol
Exact Mass545.22
IUPAC NameN-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine
SMILESCc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCN[C@H](C)C3)nc(CN(C)Cc3ncccn3)nc2c1F
InChIInChI=1S/C28H29ClFN9/c1-16-5-6-18-12-34-37-26(18)23(16)24-20(29)11-19-27(25(24)30)35-22(15-38(3)14-21-32-7-4-8-33-21)36-28(19)39-10-9-31-17(2)13-39/h4-8,11-12,17,31H,9-10,13-15H2,1-3H3,(H,34,37)/t17-/m1/s1
InChIKeyREGDKXGDXLZTSW-QGZVFWFLSA-N
XLogP4.49
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine?
The IUPAC name of N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine (CID 131973705) is N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine.
What is the SMILES notation for N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine?
The canonical SMILES for N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine is Cc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCN[C@H](C)C3)nc(CN(C)Cc3ncccn3)nc2c1F.
What is the InChIKey of N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine?
The InChIKey is REGDKXGDXLZTSW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29ClFN9/c1-16-5-6-18-12-34-37-26(18)23(16)24-20(29)11-19-27(25(24)30)35-22(15-38(3)14-21-32-7-4-8-33-21)36-28(19)39-10-9-31-17(2)13-39/h4-8,11-12,17,31H,9-10,13-15H2,1-3H3,(H,34,37)/t17-/m1/s1.
What are the key properties of N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine?
N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine has a molecular weight of 546.05 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-yl]methyl]-N-methyl-1-pyrimidin-2-ylmethanamine is sourced from PubChem (CID 131973705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).