(3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

C25H28ClFN6O — CID 130352407

IUPAC(3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCc1cccnc1N1CCN(c2nc(C3(F)CC3)nc3c(Cl)cc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C25H28ClFN6O/c1-16-3-2-7-28-22(16)31-9-11-32(12-10-31)23-19-13-17(33-8-4-18(34)15-33)14-20(26)21(19)29-24(30-23)25(27)5-6-25/h2-3,7,13-14,18,34H,4-6,8-12,15H2,1H3/t18-/m0/s1
InChIKeyQZWPAJHGRVAKGS-SFHVURJKSA-N
MW482.99 g/mol
LogP3.84
Rot. Bonds4

About (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

(3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (PubChem CID 130352407) has the molecular formula C25H28ClFN6O and a molecular weight of 482.99 g/mol. Its IUPAC name is (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
PubChem CID130352407
Molecular FormulaC25H28ClFN6O
Molecular Weight482.99 g/mol
Exact Mass482.20
IUPAC Name(3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCc1cccnc1N1CCN(c2nc(C3(F)CC3)nc3c(Cl)cc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C25H28ClFN6O/c1-16-3-2-7-28-22(16)31-9-11-32(12-10-31)23-19-13-17(33-8-4-18(34)15-33)14-20(26)21(19)29-24(30-23)25(27)5-6-25/h2-3,7,13-14,18,34H,4-6,8-12,15H2,1H3/t18-/m0/s1
InChIKeyQZWPAJHGRVAKGS-SFHVURJKSA-N
XLogP3.84
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (CID 130352407) is (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is Cc1cccnc1N1CCN(c2nc(C3(F)CC3)nc3c(Cl)cc(N4CC[C@H](O)C4)cc23)CC1.
What is the InChIKey of (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The InChIKey is QZWPAJHGRVAKGS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28ClFN6O/c1-16-3-2-7-28-22(16)31-9-11-32(12-10-31)23-19-13-17(33-8-4-18(34)15-33)14-20(26)21(19)29-24(30-23)25(27)5-6-25/h2-3,7,13-14,18,34H,4-6,8-12,15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
(3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol has a molecular weight of 482.99 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 130352407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).