(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol

C25H29FN6O — CID 130352391

IUPAC(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCc1cccnc1C1CCN(c2nc(C3(F)CC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C25H29FN6O/c1-16-3-2-9-27-22(16)17-4-10-31(11-5-17)23-19-13-21(32-12-6-18(33)15-32)28-14-20(19)29-24(30-23)25(26)7-8-25/h2-3,9,13-14,17-18,33H,4-8,10-12,15H2,1H3/t18-/m0/s1
InChIKeySUCATZIPCYBVMG-SFHVURJKSA-N
MW448.55 g/mol
LogP3.64
Rot. Bonds4

About (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol

(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 130352391) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
PubChem CID130352391
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCc1cccnc1C1CCN(c2nc(C3(F)CC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C25H29FN6O/c1-16-3-2-9-27-22(16)17-4-10-31(11-5-17)23-19-13-21(32-12-6-18(33)15-32)28-14-20(19)29-24(30-23)25(26)7-8-25/h2-3,9,13-14,17-18,33H,4-8,10-12,15H2,1H3/t18-/m0/s1
InChIKeySUCATZIPCYBVMG-SFHVURJKSA-N
XLogP3.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 130352391) is (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is Cc1cccnc1C1CCN(c2nc(C3(F)CC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1.
What is the InChIKey of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The InChIKey is SUCATZIPCYBVMG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-16-3-2-9-27-22(16)17-4-10-31(11-5-17)23-19-13-21(32-12-6-18(33)15-32)28-14-20(19)29-24(30-23)25(26)7-8-25/h2-3,9,13-14,17-18,33H,4-8,10-12,15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol has a molecular weight of 448.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 130352391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).