5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine

C29H31F2N7O2 — CID 66632205

IUPAC5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine
SMILESCOC[C@H]1CCCN1c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ncc2-c2cncnc2)c1C
InChIInChI=1S/C29H31F2N7O2/c1-18-28(27-23(31)10-20(30)11-25(27)36-29(18)38-5-3-4-21(38)16-39-2)35-24-12-26(37-6-8-40-9-7-37)34-15-22(24)19-13-32-17-33-14-19/h10-15,17,21H,3-9,16H2,1-2H3,(H,34,35,36)/t21-/m1/s1
InChIKeyHOTQMVYNABLPLZ-OAQYLSRUSA-N
MW547.61 g/mol
LogP4.87
Rot. Bonds7

About 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine

5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine (PubChem CID 66632205) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine.

Molecular Properties

Compound Name5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine
PubChem CID66632205
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine
SMILESCOC[C@H]1CCCN1c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ncc2-c2cncnc2)c1C
InChIInChI=1S/C29H31F2N7O2/c1-18-28(27-23(31)10-20(30)11-25(27)36-29(18)38-5-3-4-21(38)16-39-2)35-24-12-26(37-6-8-40-9-7-37)34-15-22(24)19-13-32-17-33-14-19/h10-15,17,21H,3-9,16H2,1-2H3,(H,34,35,36)/t21-/m1/s1
InChIKeyHOTQMVYNABLPLZ-OAQYLSRUSA-N
XLogP4.87
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine?
The IUPAC name of 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine (CID 66632205) is 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine.
What is the SMILES notation for 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine?
The canonical SMILES for 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine is COC[C@H]1CCCN1c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ncc2-c2cncnc2)c1C.
What is the InChIKey of 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine?
The InChIKey is HOTQMVYNABLPLZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-18-28(27-23(31)10-20(30)11-25(27)36-29(18)38-5-3-4-21(38)16-39-2)35-24-12-26(37-6-8-40-9-7-37)34-15-22(24)19-13-32-17-33-14-19/h10-15,17,21H,3-9,16H2,1-2H3,(H,34,35,36)/t21-/m1/s1.
What are the key properties of 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine?
5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine has a molecular weight of 547.61 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine is sourced from PubChem (CID 66632205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).