(2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C27H31F2N5O3 — CID 164865063

IUPAC(2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCC1(C)CC(=O)N([C@H](c2cccnc2)[C@H]2CC2C(=O)N[C@H]2CC(C)(C)Oc3c(F)cc(F)cc32)C(N)=N1
InChIInChI=1S/C27H31F2N5O3/c1-26(2)12-21(35)34(25(30)33-26)22(14-6-5-7-31-13-14)16-10-17(16)24(36)32-20-11-27(3,4)37-23-18(20)8-15(28)9-19(23)29/h5-9,13,16-17,20,22H,10-12H2,1-4H3,(H2,30,33)(H,32,36)/t16-,17?,20-,22+/m0/s1
InChIKeyFEOMODZYGVTIQS-KGZPGJCNSA-N
MW511.57 g/mol
LogP3.78
Rot. Bonds5

About (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

(2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164865063) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
PubChem CID164865063
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name(2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCC1(C)CC(=O)N([C@H](c2cccnc2)[C@H]2CC2C(=O)N[C@H]2CC(C)(C)Oc3c(F)cc(F)cc32)C(N)=N1
InChIInChI=1S/C27H31F2N5O3/c1-26(2)12-21(35)34(25(30)33-26)22(14-6-5-7-31-13-14)16-10-17(16)24(36)32-20-11-27(3,4)37-23-18(20)8-15(28)9-19(23)29/h5-9,13,16-17,20,22H,10-12H2,1-4H3,(H2,30,33)(H,32,36)/t16-,17?,20-,22+/m0/s1
InChIKeyFEOMODZYGVTIQS-KGZPGJCNSA-N
XLogP3.78
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 164865057
2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 164865060
trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442197
2-[(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-(5-fluoro-3-pyridinyl)methyl]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)cyclopropane-1-carboxamide
CID 171442209
trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 172818611
trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 171442060
2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164864899
2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 164864697
trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 164625822
trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 171442001
trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 166591124
trans-(1R,2R)-2-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
CID 166591183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 164865063) is (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CC1(C)CC(=O)N([C@H](c2cccnc2)[C@H]2CC2C(=O)N[C@H]2CC(C)(C)Oc3c(F)cc(F)cc32)C(N)=N1.
What is the InChIKey of (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is FEOMODZYGVTIQS-KGZPGJCNSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-26(2)12-21(35)34(25(30)33-26)22(14-6-5-7-31-13-14)16-10-17(16)24(36)32-20-11-27(3,4)37-23-18(20)8-15(28)9-19(23)29/h5-9,13,16-17,20,22H,10-12H2,1-4H3,(H2,30,33)(H,32,36)/t16-,17?,20-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
(2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164865063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).