N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide

C30H31F4N7O4 — CID 177031478

IUPACN-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide
SMILESCOc1ncnc(Nc2ccc(N3CCOCC3)nc2)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C30H31F4N7O4/c1-44-29-24(26(36-15-37-29)38-19-5-7-22(35-14-19)41-8-10-45-11-9-41)28(43)40-25-17-3-2-16(12-17)23(25)27(42)39-18-4-6-21(31)20(13-18)30(32,33)34/h4-7,13-17,23,25H,2-3,8-12H2,1H3,(H,39,42)(H,40,43)(H,36,37,38)/t16-,17+,23+,25-/m1/s1
InChIKeyUAHYERSJQCYILG-FPSPRXFKSA-N
MW629.62 g/mol
LogP4.40
Rot. Bonds8

About N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide

N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide (PubChem CID 177031478) has the molecular formula C30H31F4N7O4 and a molecular weight of 629.62 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide
PubChem CID177031478
Molecular FormulaC30H31F4N7O4
Molecular Weight629.62 g/mol
Exact Mass629.24
IUPAC NameN-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide
SMILESCOc1ncnc(Nc2ccc(N3CCOCC3)nc2)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C30H31F4N7O4/c1-44-29-24(26(36-15-37-29)38-19-5-7-22(35-14-19)41-8-10-45-11-9-41)28(43)40-25-17-3-2-16(12-17)23(25)27(42)39-18-4-6-21(31)20(13-18)30(32,33)34/h4-7,13-17,23,25H,2-3,8-12H2,1H3,(H,39,42)(H,40,43)(H,36,37,38)/t16-,17+,23+,25-/m1/s1
InChIKeyUAHYERSJQCYILG-FPSPRXFKSA-N
XLogP4.40
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.62
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide (CID 177031478) is N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide is COc1ncnc(Nc2ccc(N3CCOCC3)nc2)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide?
The InChIKey is UAHYERSJQCYILG-FPSPRXFKSA-N. The full InChI is InChI=1S/C30H31F4N7O4/c1-44-29-24(26(36-15-37-29)38-19-5-7-22(35-14-19)41-8-10-45-11-9-41)28(43)40-25-17-3-2-16(12-17)23(25)27(42)39-18-4-6-21(31)20(13-18)30(32,33)34/h4-7,13-17,23,25H,2-3,8-12H2,1H3,(H,39,42)(H,40,43)(H,36,37,38)/t16-,17+,23+,25-/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide?
N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide has a molecular weight of 629.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 177031478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).