4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine

C21H22F2N6O — CID 167233068

IUPAC4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine
SMILESFC(F)Oc1cncc2nc(-c3ccncc3)nc(N3CCC4(CCNC4)CC3)c12
InChIInChI=1S/C21H22F2N6O/c22-20(23)30-16-12-26-11-15-17(16)19(28-18(27-15)14-1-6-24-7-2-14)29-9-4-21(5-10-29)3-8-25-13-21/h1-2,6-7,11-12,20,25H,3-5,8-10,13H2
InChIKeyLESXRVLFGYTCJI-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.27
Rot. Bonds4

About 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine

4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine (PubChem CID 167233068) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine
PubChem CID167233068
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine
SMILESFC(F)Oc1cncc2nc(-c3ccncc3)nc(N3CCC4(CCNC4)CC3)c12
InChIInChI=1S/C21H22F2N6O/c22-20(23)30-16-12-26-11-15-17(16)19(28-18(27-15)14-1-6-24-7-2-14)29-9-4-21(5-10-29)3-8-25-13-21/h1-2,6-7,11-12,20,25H,3-5,8-10,13H2
InChIKeyLESXRVLFGYTCJI-UHFFFAOYSA-N
XLogP3.27
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine (CID 167233068) is 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine is FC(F)Oc1cncc2nc(-c3ccncc3)nc(N3CCC4(CCNC4)CC3)c12.
What is the InChIKey of 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine?
The InChIKey is LESXRVLFGYTCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c22-20(23)30-16-12-26-11-15-17(16)19(28-18(27-15)14-1-6-24-7-2-14)29-9-4-21(5-10-29)3-8-25-13-21/h1-2,6-7,11-12,20,25H,3-5,8-10,13H2.
What are the key properties of 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine?
4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine has a molecular weight of 412.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,8-diazaspiro[4.5]decan-8-yl)-5-(difluoromethoxy)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 167233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).