2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid

C27H30ClFN6O3 — CID 58657808

IUPAC2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(=O)O)cc3Cl)C[C@@H]2C)n1
InChIInChI=1S/C27H30ClFN6O3/c1-17-15-33(26-22(28)11-19(14-30-26)12-25(36)37)7-8-34(17)24-13-23(20-3-5-21(29)6-4-20)31-27(32-24)35-9-10-38-16-18(35)2/h3-6,11,13-14,17-18H,7-10,12,15-16H2,1-2H3,(H,36,37)/t17-,18+/m0/s1
InChIKeyJDIFNJIWOHBABB-ZWKOTPCHSA-N
MW541.03 g/mol
LogP3.90
Rot. Bonds6

About 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid

2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 58657808) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
PubChem CID58657808
Molecular FormulaC27H30ClFN6O3
Molecular Weight541.03 g/mol
Exact Mass540.21
IUPAC Name2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(=O)O)cc3Cl)C[C@@H]2C)n1
InChIInChI=1S/C27H30ClFN6O3/c1-17-15-33(26-22(28)11-19(14-30-26)12-25(36)37)7-8-34(17)24-13-23(20-3-5-21(29)6-4-20)31-27(32-24)35-9-10-38-16-18(35)2/h3-6,11,13-14,17-18H,7-10,12,15-16H2,1-2H3,(H,36,37)/t17-,18+/m0/s1
InChIKeyJDIFNJIWOHBABB-ZWKOTPCHSA-N
XLogP3.90
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid (CID 58657808) is 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid is C[C@@H]1COCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(=O)O)cc3Cl)C[C@@H]2C)n1.
What is the InChIKey of 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The InChIKey is JDIFNJIWOHBABB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-17-15-33(26-22(28)11-19(14-30-26)12-25(36)37)7-8-34(17)24-13-23(20-3-5-21(29)6-4-20)31-27(32-24)35-9-10-38-16-18(35)2/h3-6,11,13-14,17-18H,7-10,12,15-16H2,1-2H3,(H,36,37)/t17-,18+/m0/s1.
What are the key properties of 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid?
2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 541.03 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[(3S)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 58657808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).