4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C26H30ClN5O3 — CID 146235411

IUPAC4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(C3CC3)nc21
InChIInChI=1S/C26H30ClN5O3/c1-4-16-7-6-8-17(5-2)22(16)32-24-19(13-20(27)21(28-24)18-9-10-18)23(29-25(32)33)31-12-11-30(26(34)35)14-15(31)3/h6-8,13,15,18H,4-5,9-12,14H2,1-3H3,(H,34,35)
InChIKeyHGCCRQBSGFOCBZ-UHFFFAOYSA-N
MW496.01 g/mol
LogP4.62
Rot. Bonds5

About 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146235411) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146235411
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(C3CC3)nc21
InChIInChI=1S/C26H30ClN5O3/c1-4-16-7-6-8-17(5-2)22(16)32-24-19(13-20(27)21(28-24)18-9-10-18)23(29-25(32)33)31-12-11-30(26(34)35)14-15(31)3/h6-8,13,15,18H,4-5,9-12,14H2,1-3H3,(H,34,35)
InChIKeyHGCCRQBSGFOCBZ-UHFFFAOYSA-N
XLogP4.62
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235615
6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235522
6-chloro-1-(2,6-diethylphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235671
6-chloro-1-(2,6-diethylphenyl)-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281986
4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135378726
6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 160695392
6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146236049
4-[6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135379141
6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254406
6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235758
6,7-dicyclopropyl-1-(2,6-diethylphenyl)-4-(2-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235654
6,7-dicyclopropyl-1-(2,6-diethylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235652

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146235411) is 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(C3CC3)nc21.
What is the InChIKey of 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is HGCCRQBSGFOCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-4-16-7-6-8-17(5-2)22(16)32-24-19(13-20(27)21(28-24)18-9-10-18)23(29-25(32)33)31-12-11-30(26(34)35)14-15(31)3/h6-8,13,15,18H,4-5,9-12,14H2,1-3H3,(H,34,35).
What are the key properties of 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 496.01 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146235411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).