N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H37ClFN7O3 — CID 139377772

IUPACN-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCC[C@@H]1CN1CCC1
InChIInChI=1S/C31H37ClFN7O3/c1-5-29(41)36-24-16-25(27(43-4)17-26(24)40-13-6-8-19(40)18-39-11-7-12-39)37-30-34-10-9-28(38-30)35-23-15-21(32)22(33)14-20(23)31(2,3)42/h5,9-10,14-17,19,42H,1,6-8,11-13,18H2,2-4H3,(H,36,41)(H2,34,35,37,38)/t19-/m1/s1
InChIKeyCUVXNXWOSLVJIM-LJQANCHMSA-N
MW610.13 g/mol
LogP5.79
Rot. Bonds11

About N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377772) has the molecular formula C31H37ClFN7O3 and a molecular weight of 610.13 g/mol. Its IUPAC name is N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID139377772
Molecular FormulaC31H37ClFN7O3
Molecular Weight610.13 g/mol
Exact Mass609.26
IUPAC NameN-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCC[C@@H]1CN1CCC1
InChIInChI=1S/C31H37ClFN7O3/c1-5-29(41)36-24-16-25(27(43-4)17-26(24)40-13-6-8-19(40)18-39-11-7-12-39)37-30-34-10-9-28(38-30)35-23-15-21(32)22(33)14-20(23)31(2,3)42/h5,9-10,14-17,19,42H,1,6-8,11-13,18H2,2-4H3,(H,36,41)(H2,34,35,37,38)/t19-/m1/s1
InChIKeyCUVXNXWOSLVJIM-LJQANCHMSA-N
XLogP5.79
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.13
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 139377772) is N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCC[C@@H]1CN1CCC1.
What is the InChIKey of N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is CUVXNXWOSLVJIM-LJQANCHMSA-N. The full InChI is InChI=1S/C31H37ClFN7O3/c1-5-29(41)36-24-16-25(27(43-4)17-26(24)40-13-6-8-19(40)18-39-11-7-12-39)37-30-34-10-9-28(38-30)35-23-15-21(32)22(33)14-20(23)31(2,3)42/h5,9-10,14-17,19,42H,1,6-8,11-13,18H2,2-4H3,(H,36,41)(H2,34,35,37,38)/t19-/m1/s1.
What are the key properties of N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 610.13 g/mol, XLogP of 5.79, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).