N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine

C27H25ClF2N6O2 — CID 58075443

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine (PubChem CID 58075443) 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-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine
• PubChem CID: 58075443
• 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-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4CC[C@@H](F)C4)n2)CCOC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C27H25ClF2N6O2/c1-37-22-12-19(6-7-21(22)36-14-23(28)31-15-36)32-27-33-24-20(26(34-27)35-10-8-18(30)13-35)9-11-38-25(24)16-2-4-17(29)5-3-16/h2-7,12,14-15,18,25H,8-11,13H2,1H3,(H,32,33,34)/t18-,25?/m1/s1
• InChIKey: AYJNLCSSPILDNE-YDONVPIESA-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-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine?

The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine (CID 58075443) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine?

The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC[C@@H](F)C4)n2)CCOC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.

What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine?

The InChIKey is AYJNLCSSPILDNE-YDONVPIESA-N. The full InChI is InChI=1S/C27H25ClF2N6O2/c1-37-22-12-19(6-7-21(22)36-14-23(28)31-15-36)32-27-33-24-20(26(34-27)35-10-8-18(30)13-35)9-11-38-25(24)16-2-4-17(29)5-3-16/h2-7,12,14-15,18,25H,8-11,13H2,1H3,(H,32,33,34)/t18-,25?/m1/s1.

What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine?

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-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-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 58075443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).