N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide

C28H37N7O3 — CID 164623262

IUPACN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIInChI=1S/C28H37N7O3/c1-4-25(36)30-20-6-8-21(9-7-20)35-26(37)12-5-19-18-29-28(32-27(19)35)31-23-11-10-22(17-24(23)38-3)34-15-13-33(2)14-16-34/h5,10-12,17-18,20-21H,4,6-9,13-16H2,1-3H3,(H,30,36)(H,29,31,32)
InChIKeyFTUHBDUJQQRIGG-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.31
Rot. Bonds7

About N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (PubChem CID 164623262) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
PubChem CID164623262
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIInChI=1S/C28H37N7O3/c1-4-25(36)30-20-6-8-21(9-7-20)35-26(37)12-5-19-18-29-28(32-27(19)35)31-23-11-10-22(17-24(23)38-3)34-15-13-33(2)14-16-34/h5,10-12,17-18,20-21H,4,6-9,13-16H2,1-3H3,(H,30,36)(H,29,31,32)
InChIKeyFTUHBDUJQQRIGG-UHFFFAOYSA-N
XLogP3.31
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (CID 164623262) is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is CCC(=O)NC1CCC(n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1.
What is the InChIKey of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The InChIKey is FTUHBDUJQQRIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-4-25(36)30-20-6-8-21(9-7-20)35-26(37)12-5-19-18-29-28(32-27(19)35)31-23-11-10-22(17-24(23)38-3)34-15-13-33(2)14-16-34/h5,10-12,17-18,20-21H,4,6-9,13-16H2,1-3H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide has a molecular weight of 519.65 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is sourced from PubChem (CID 164623262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).