2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline

C28H33FN4O — CID 130352444

IUPAC2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CC[C@H](C)C4)cc23)CC1
InChIInChI=1S/C28H33FN4O/c1-19-9-14-33(18-19)21-7-8-24-23(17-21)26(31-27(30-24)28(29)12-13-28)32-15-10-20(11-16-32)22-5-3-4-6-25(22)34-2/h3-8,17,19-20H,9-16,18H2,1-2H3/t19-/m0/s1
InChIKeyQIMUOJFYSGDFST-IBGZPJMESA-N
MW460.60 g/mol
LogP5.83
Rot. Bonds5

About 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline

2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline (PubChem CID 130352444) has the molecular formula C28H33FN4O and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline.

Molecular Properties

Compound Name2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline
PubChem CID130352444
Molecular FormulaC28H33FN4O
Molecular Weight460.60 g/mol
Exact Mass460.26
IUPAC Name2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CC[C@H](C)C4)cc23)CC1
InChIInChI=1S/C28H33FN4O/c1-19-9-14-33(18-19)21-7-8-24-23(17-21)26(31-27(30-24)28(29)12-13-28)32-15-10-20(11-16-32)22-5-3-4-6-25(22)34-2/h3-8,17,19-20H,9-16,18H2,1-2H3/t19-/m0/s1
InChIKeyQIMUOJFYSGDFST-IBGZPJMESA-N
XLogP5.83
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline?
The IUPAC name of 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline (CID 130352444) is 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline.
What is the SMILES notation for 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline?
The canonical SMILES for 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline is COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CC[C@H](C)C4)cc23)CC1.
What is the InChIKey of 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline?
The InChIKey is QIMUOJFYSGDFST-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33FN4O/c1-19-9-14-33(18-19)21-7-8-24-23(17-21)26(31-27(30-24)28(29)12-13-28)32-15-10-20(11-16-32)22-5-3-4-6-25(22)34-2/h3-8,17,19-20H,9-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline?
2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline has a molecular weight of 460.60 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methylpyrrolidin-1-yl]quinazoline is sourced from PubChem (CID 130352444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).