trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C28H33F2N5O3 — CID 164614097

IUPACtrans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCC[C@]1(C)CC(=O)N(C(c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@H]2CC(C)(C)Oc3ccc(F)cc32)C(N)=N1
InChIInChI=1S/C28H33F2N5O3/c1-5-28(4)12-23(36)35(26(31)34-28)24(15-8-17(30)14-32-13-15)18-10-19(18)25(37)33-21-11-27(2,3)38-22-7-6-16(29)9-20(21)22/h6-9,13-14,18-19,21,24H,5,10-12H2,1-4H3,(H2,31,34)(H,33,37)/t18-,19-,21+,24?,28-/m1/s1
InChIKeyMYYSJKVQDZDUDX-DOLUDFERSA-N
MW525.60 g/mol
LogP4.17
Rot. Bonds6

About trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164614097) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
PubChem CID164614097
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Nametrans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCC[C@]1(C)CC(=O)N(C(c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@H]2CC(C)(C)Oc3ccc(F)cc32)C(N)=N1
InChIInChI=1S/C28H33F2N5O3/c1-5-28(4)12-23(36)35(26(31)34-28)24(15-8-17(30)14-32-13-15)18-10-19(18)25(37)33-21-11-27(2,3)38-22-7-6-16(29)9-20(21)22/h6-9,13-14,18-19,21,24H,5,10-12H2,1-4H3,(H2,31,34)(H,33,37)/t18-,19-,21+,24?,28-/m1/s1
InChIKeyMYYSJKVQDZDUDX-DOLUDFERSA-N
XLogP4.17
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 164614097) is trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CC[C@]1(C)CC(=O)N(C(c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@H]2CC(C)(C)Oc3ccc(F)cc32)C(N)=N1.
What is the InChIKey of trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is MYYSJKVQDZDUDX-DOLUDFERSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-5-28(4)12-23(36)35(26(31)34-28)24(15-8-17(30)14-32-13-15)18-10-19(18)25(37)33-21-11-27(2,3)38-22-7-6-16(29)9-20(21)22/h6-9,13-14,18-19,21,24H,5,10-12H2,1-4H3,(H2,31,34)(H,33,37)/t18-,19-,21+,24?,28-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164614097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).