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

C27H30ClFN6O2 — CID 59168369

IUPAC2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESC[C@@H]1CN(c2ncc(CC(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1
InChIInChI=1S/C27H30ClFN6O2/c1-17-4-3-9-35(17)27-31-23(20-5-7-21(29)8-6-20)14-24(32-27)34-11-10-33(16-18(34)2)26-22(28)12-19(15-30-26)13-25(36)37/h5-8,12,14-15,17-18H,3-4,9-11,13,16H2,1-2H3,(H,36,37)/t17-,18-/m1/s1
InChIKeyPTNFRLBNXPPADI-QZTJIDSGSA-N
MW525.03 g/mol
LogP4.66
Rot. Bonds6

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

2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 59168369) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
PubChem CID59168369
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Name2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESC[C@@H]1CN(c2ncc(CC(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1
InChIInChI=1S/C27H30ClFN6O2/c1-17-4-3-9-35(17)27-31-23(20-5-7-21(29)8-6-20)14-24(32-27)34-11-10-33(16-18(34)2)26-22(28)12-19(15-30-26)13-25(36)37/h5-8,12,14-15,17-18H,3-4,9-11,13,16H2,1-2H3,(H,36,37)/t17-,18-/m1/s1
InChIKeyPTNFRLBNXPPADI-QZTJIDSGSA-N
XLogP4.66
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-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-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid (CID 59168369) is 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid is C[C@@H]1CN(c2ncc(CC(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1.
What is the InChIKey of 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The InChIKey is PTNFRLBNXPPADI-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-17-4-3-9-35(17)27-31-23(20-5-7-21(29)8-6-20)14-24(32-27)34-11-10-33(16-18(34)2)26-22(28)12-19(15-30-26)13-25(36)37/h5-8,12,14-15,17-18H,3-4,9-11,13,16H2,1-2H3,(H,36,37)/t17-,18-/m1/s1.
What are the key properties of 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid?
2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 525.03 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 59168369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).