3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

C16H18F4N6O2 — CID 69075390

IUPAC3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESNC[C@H]1CN(c2nc3c(cc2F)c(=O)n(N)c(=O)n3C2CC2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F4N6O2/c17-11-3-9-12(25(8-1-2-8)15(28)26(22)14(9)27)23-13(11)24-5-7(4-21)10(6-24)16(18,19)20/h3,7-8,10H,1-2,4-6,21-22H2/t7-,10-/m0/s1
InChIKeySUCBAXXOPKUWKE-XVKPBYJWSA-N
MW402.35 g/mol
LogP0.32
Rot. Bonds3

About 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 69075390) has the molecular formula C16H18F4N6O2 and a molecular weight of 402.35 g/mol. Its IUPAC name is 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID69075390
Molecular FormulaC16H18F4N6O2
Molecular Weight402.35 g/mol
Exact Mass402.14
IUPAC Name3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESNC[C@H]1CN(c2nc3c(cc2F)c(=O)n(N)c(=O)n3C2CC2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F4N6O2/c17-11-3-9-12(25(8-1-2-8)15(28)26(22)14(9)27)23-13(11)24-5-7(4-21)10(6-24)16(18,19)20/h3,7-8,10H,1-2,4-6,21-22H2/t7-,10-/m0/s1
InChIKeySUCBAXXOPKUWKE-XVKPBYJWSA-N
XLogP0.32
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-amino-7-[(5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
CID 143016570
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69076864
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride
CID 21041100
3-amino-3-[1-(3-amino-1-cyclopropyl-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl)pyrrolidin-3-yl]propanenitrile
CID 69454940
1-cyclopropyl-6-fluoro-3-hydroxy-7-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 22632976
3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 69078708
3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 69075743
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
CID 59074242
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-phenylmethoxypyrido[2,3-d]pyrimidine-2,4-dione
CID 22632892
7-[(3S,4R)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383038
3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10271056
3-amino-1-butan-2-yl-6-fluoro-7-[(3R,4S)-3-fluoro-4-hydroxyazepan-1-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 143016539

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 69075390) is 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is NC[C@H]1CN(c2nc3c(cc2F)c(=O)n(N)c(=O)n3C2CC2)C[C@@H]1C(F)(F)F.
What is the InChIKey of 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SUCBAXXOPKUWKE-XVKPBYJWSA-N. The full InChI is InChI=1S/C16H18F4N6O2/c17-11-3-9-12(25(8-1-2-8)15(28)26(22)14(9)27)23-13(11)24-5-7(4-21)10(6-24)16(18,19)20/h3,7-8,10H,1-2,4-6,21-22H2/t7-,10-/m0/s1.
What are the key properties of 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 402.35 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 69075390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).