N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

C27H25ClF2N6O2 — CID 50914377

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine (PubChem CID 50914377) has the molecular formula C27H25ClF2N6O2 and a molecular weight of 538.99 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
• PubChem CID: 50914377
• Molecular Formula: C27H25ClF2N6O2
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4CC[C@H](F)C4)n2)COCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C27H25ClF2N6O2/c1-37-23-10-19(6-7-22(23)36-12-24(28)31-15-36)32-27-33-25-20(16-2-4-17(29)5-3-16)13-38-14-21(25)26(34-27)35-9-8-18(30)11-35/h2-7,10,12,15,18,20H,8-9,11,13-14H2,1H3,(H,32,33,34)/t18-,20?/m0/s1
• InChIKey: KSVIDKJZUBKHAG-LROBGIAVSA-N
• XLogP: 5.42
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?

The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine (CID 50914377) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC[C@H](F)C4)n2)COCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.

What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?

The InChIKey is KSVIDKJZUBKHAG-LROBGIAVSA-N. The full InChI is InChI=1S/C27H25ClF2N6O2/c1-37-23-10-19(6-7-22(23)36-12-24(28)31-15-36)32-27-33-25-20(16-2-4-17(29)5-3-16)13-38-14-21(25)26(34-27)35-9-8-18(30)11-35/h2-7,10,12,15,18,20H,8-9,11,13-14H2,1H3,(H,32,33,34)/t18-,20?/m0/s1.

What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine has a molecular weight of 538.99 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 50914377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).