N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine

C30H28ClF2N7O2 — CID 118962566

IUPACN-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C30H28ClF2N7O2/c1-2-42-20-14-24(32)22(25(33)15-20)18-40-27-6-4-3-5-21(27)29(38-40)30-35-19(17-39-9-11-41-12-10-39)13-28(37-30)36-26-7-8-34-16-23(26)31/h3-8,13-16H,2,9-12,17-18H2,1H3,(H,34,35,36,37)
InChIKeyLCZXXQYCZVDSKH-UHFFFAOYSA-N
MW592.05 g/mol
LogP5.84
Rot. Bonds9

About N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine

N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 118962566) has the molecular formula C30H28ClF2N7O2 and a molecular weight of 592.05 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
PubChem CID118962566
Molecular FormulaC30H28ClF2N7O2
Molecular Weight592.05 g/mol
Exact Mass591.20
IUPAC NameN-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C30H28ClF2N7O2/c1-2-42-20-14-24(32)22(25(33)15-20)18-40-27-6-4-3-5-21(27)29(38-40)30-35-19(17-39-9-11-41-12-10-39)13-28(37-30)36-26-7-8-34-16-23(26)31/h3-8,13-16H,2,9-12,17-18H2,1H3,(H,34,35,36,37)
InChIKeyLCZXXQYCZVDSKH-UHFFFAOYSA-N
XLogP5.84
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine (CID 118962566) is N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is LCZXXQYCZVDSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N7O2/c1-2-42-20-14-24(32)22(25(33)15-20)18-40-27-6-4-3-5-21(27)29(38-40)30-35-19(17-39-9-11-41-12-10-39)13-28(37-30)36-26-7-8-34-16-23(26)31/h3-8,13-16H,2,9-12,17-18H2,1H3,(H,34,35,36,37).
What are the key properties of N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?
N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 592.05 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(morpholin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 118962566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).