[1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol

C31H38FN9O — CID 134817166

IUPAC[1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESCN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
InChIInChI=1S/C31H38FN9O/c1-39(2)24-11-15-40(16-12-24)25-7-8-28(33-18-25)37-29-17-26-27(19-34-29)36-31(35-23-5-3-22(32)4-6-23)38-30(26)41-13-9-21(20-42)10-14-41/h3-8,17-19,21,24,42H,9-16,20H2,1-2H3,(H,33,34,37)(H,35,36,38)
InChIKeyDXOUQSZKEPSXBC-UHFFFAOYSA-N
MW571.71 g/mol
LogP4.79
Rot. Bonds8

About [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol

[1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol (PubChem CID 134817166) has the molecular formula C31H38FN9O and a molecular weight of 571.71 g/mol. Its IUPAC name is [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
PubChem CID134817166
Molecular FormulaC31H38FN9O
Molecular Weight571.71 g/mol
Exact Mass571.32
IUPAC Name[1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESCN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
InChIInChI=1S/C31H38FN9O/c1-39(2)24-11-15-40(16-12-24)25-7-8-28(33-18-25)37-29-17-26-27(19-34-29)36-31(35-23-5-3-22(32)4-6-23)38-30(26)41-13-9-21(20-42)10-14-41/h3-8,17-19,21,24,42H,9-16,20H2,1-2H3,(H,33,34,37)(H,35,36,38)
InChIKeyDXOUQSZKEPSXBC-UHFFFAOYSA-N
XLogP4.79
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol (CID 134817166) is [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol is CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1.
What is the InChIKey of [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol?
The InChIKey is DXOUQSZKEPSXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN9O/c1-39(2)24-11-15-40(16-12-24)25-7-8-28(33-18-25)37-29-17-26-27(19-34-29)36-31(35-23-5-3-22(32)4-6-23)38-30(26)41-13-9-21(20-42)10-14-41/h3-8,17-19,21,24,42H,9-16,20H2,1-2H3,(H,33,34,37)(H,35,36,38).
What are the key properties of [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol?
[1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol has a molecular weight of 571.71 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 134817166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).