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

C25H29FN6O2 — CID 118617986

IUPAC(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCOc1cccnc1C1CCN(c2nc(C3(F)CC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C25H29FN6O2/c1-34-20-3-2-9-27-22(20)16-4-10-31(11-5-16)23-18-13-21(32-12-6-17(33)15-32)28-14-19(18)29-24(30-23)25(26)7-8-25/h2-3,9,13-14,16-17,33H,4-8,10-12,15H2,1H3/t17-/m0/s1
InChIKeyLDQZUPYVMQXDCB-KRWDZBQOSA-N
MW464.55 g/mol
LogP3.34
Rot. Bonds5

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

(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 118617986) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-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-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
PubChem CID118617986
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCOc1cccnc1C1CCN(c2nc(C3(F)CC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C25H29FN6O2/c1-34-20-3-2-9-27-22(20)16-4-10-31(11-5-16)23-18-13-21(32-12-6-17(33)15-32)28-14-19(18)29-24(30-23)25(26)7-8-25/h2-3,9,13-14,16-17,33H,4-8,10-12,15H2,1H3/t17-/m0/s1
InChIKeyLDQZUPYVMQXDCB-KRWDZBQOSA-N
XLogP3.34
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-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-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 118617986) is (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-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-methoxy-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-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is COc1cccnc1C1CCN(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-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The InChIKey is LDQZUPYVMQXDCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-34-20-3-2-9-27-22(20)16-4-10-31(11-5-16)23-18-13-21(32-12-6-17(33)15-32)28-14-19(18)29-24(30-23)25(26)7-8-25/h2-3,9,13-14,16-17,33H,4-8,10-12,15H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol has a molecular weight of 464.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118617986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).