1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol

C32H35F2N7O3 — CID 50906985

IUPAC1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCc1c(-c2ccc(N3CCC(O)C3)nc2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C32H35F2N7O3/c1-20-30(21-2-3-28(35-17-21)41-5-4-24(42)19-41)37-26-15-22(33)14-25(34)29(26)31(20)38-27-16-23(39-6-10-43-11-7-39)18-36-32(27)40-8-12-44-13-9-40/h2-3,14-18,24,42H,4-13,19H2,1H3,(H,37,38)
InChIKeyFJDHKULLHUSJFX-UHFFFAOYSA-N
MW603.67 g/mol
LogP4.27
Rot. Bonds6

About 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol

1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 50906985) has the molecular formula C32H35F2N7O3 and a molecular weight of 603.67 g/mol. Its IUPAC name is 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol
PubChem CID50906985
Molecular FormulaC32H35F2N7O3
Molecular Weight603.67 g/mol
Exact Mass603.28
IUPAC Name1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCc1c(-c2ccc(N3CCC(O)C3)nc2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C32H35F2N7O3/c1-20-30(21-2-3-28(35-17-21)41-5-4-24(42)19-41)37-26-15-22(33)14-25(34)29(26)31(20)38-27-16-23(39-6-10-43-11-7-39)18-36-32(27)40-8-12-44-13-9-40/h2-3,14-18,24,42H,4-13,19H2,1H3,(H,37,38)
InChIKeyFJDHKULLHUSJFX-UHFFFAOYSA-N
XLogP4.27
TPSA99.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol (CID 50906985) is 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol is Cc1c(-c2ccc(N3CCC(O)C3)nc2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is FJDHKULLHUSJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O3/c1-20-30(21-2-3-28(35-17-21)41-5-4-24(42)19-41)37-26-15-22(33)14-25(34)29(26)31(20)38-27-16-23(39-6-10-43-11-7-39)18-36-32(27)40-8-12-44-13-9-40/h2-3,14-18,24,42H,4-13,19H2,1H3,(H,37,38).
What are the key properties of 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol?
1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 603.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 50906985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).