1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C38H50FN7O3 — CID 167120107

IUPAC1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCCN1CCCC1(CC)COc1nc(N2CCCC(C)(O)C2)c2cnc(-c3c(C4CC4)c(C)cc4c3cnn4C3CCCCO3)c(F)c2n1
InChIInChI=1S/C38H50FN7O3/c1-5-38(15-10-17-45(38)6-2)23-49-36-42-33-27(35(43-36)44-16-9-14-37(4,47)22-44)20-40-34(32(33)39)31-26-21-41-46(29-11-7-8-18-48-29)28(26)19-24(3)30(31)25-12-13-25/h19-21,25,29,47H,5-18,22-23H2,1-4H3
InChIKeySCVWEJVHKNJNBM-UHFFFAOYSA-N
MW671.86 g/mol
LogP7.06
Rot. Bonds9

About 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 167120107) has the molecular formula C38H50FN7O3 and a molecular weight of 671.86 g/mol. Its IUPAC name is 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID167120107
Molecular FormulaC38H50FN7O3
Molecular Weight671.86 g/mol
Exact Mass671.40
IUPAC Name1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCCN1CCCC1(CC)COc1nc(N2CCCC(C)(O)C2)c2cnc(-c3c(C4CC4)c(C)cc4c3cnn4C3CCCCO3)c(F)c2n1
InChIInChI=1S/C38H50FN7O3/c1-5-38(15-10-17-45(38)6-2)23-49-36-42-33-27(35(43-36)44-16-9-14-37(4,47)22-44)20-40-34(32(33)39)31-26-21-41-46(29-11-7-8-18-48-29)28(26)19-24(3)30(31)25-12-13-25/h19-21,25,29,47H,5-18,22-23H2,1-4H3
InChIKeySCVWEJVHKNJNBM-UHFFFAOYSA-N
XLogP7.06
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.86
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 167120107) is 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CCN1CCCC1(CC)COc1nc(N2CCCC(C)(O)C2)c2cnc(-c3c(C4CC4)c(C)cc4c3cnn4C3CCCCO3)c(F)c2n1.
What is the InChIKey of 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is SCVWEJVHKNJNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50FN7O3/c1-5-38(15-10-17-45(38)6-2)23-49-36-42-33-27(35(43-36)44-16-9-14-37(4,47)22-44)20-40-34(32(33)39)31-26-21-41-46(29-11-7-8-18-48-29)28(26)19-24(3)30(31)25-12-13-25/h19-21,25,29,47H,5-18,22-23H2,1-4H3.
What are the key properties of 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 671.86 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-cyclopropyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 167120107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).