8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide

C33H39N7O3 — CID 24937495

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)ONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C33H39N7O3/c1-22(2)43-37-32(42)29-21-40(27-12-9-24-5-4-6-25(24)19-27)31-28(30(29)41)20-34-33(36-31)35-26-10-7-23(8-11-26)13-14-39-17-15-38(3)16-18-39/h7-12,19-22H,4-6,13-18H2,1-3H3,(H,37,42)(H,34,35,36)
InChIKeyCAJUBLZQZMWVKS-UHFFFAOYSA-N
MW581.72 g/mol
LogP3.87
Rot. Bonds9

About 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24937495) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID24937495
Molecular FormulaC33H39N7O3
Molecular Weight581.72 g/mol
Exact Mass581.31
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)ONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C33H39N7O3/c1-22(2)43-37-32(42)29-21-40(27-12-9-24-5-4-6-25(24)19-27)31-28(30(29)41)20-34-33(36-31)35-26-10-7-23(8-11-26)13-14-39-17-15-38(3)16-18-39/h7-12,19-22H,4-6,13-18H2,1-3H3,(H,37,42)(H,34,35,36)
InChIKeyCAJUBLZQZMWVKS-UHFFFAOYSA-N
XLogP3.87
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide (CID 24937495) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide is CC(C)ONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CAJUBLZQZMWVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-22(2)43-37-32(42)29-21-40(27-12-9-24-5-4-6-25(24)19-27)31-28(30(29)41)20-34-33(36-31)35-26-10-7-23(8-11-26)13-14-39-17-15-38(3)16-18-39/h7-12,19-22H,4-6,13-18H2,1-3H3,(H,37,42)(H,34,35,36).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-N-propan-2-yloxypyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24937495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).