N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

C53H72N8O4 — CID 165437257

IUPACN-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C53H72N8O4/c1-37-26-49(63)61(44-15-13-14-42(30-44)56-51(64)41-16-17-41)50-45(37)36-55-52(58-50)57-46-19-18-43(31-47(46)65-2)60-24-22-59(23-25-60)21-12-10-8-6-4-3-5-7-9-11-20-54-48(62)35-53-32-38-27-39(33-53)29-40(28-38)34-53/h13-15,18-19,26,30-31,36,38-41H,3-12,16-17,20-25,27-29,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58)
InChIKeyKLSALARRZCZNDM-UHFFFAOYSA-N
MW885.21 g/mol
LogP9.94
Rot. Bonds22

About N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (PubChem CID 165437257) has the molecular formula C53H72N8O4 and a molecular weight of 885.21 g/mol. Its IUPAC name is N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
PubChem CID165437257
Molecular FormulaC53H72N8O4
Molecular Weight885.21 g/mol
Exact Mass884.57
IUPAC NameN-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C53H72N8O4/c1-37-26-49(63)61(44-15-13-14-42(30-44)56-51(64)41-16-17-41)50-45(37)36-55-52(58-50)57-46-19-18-43(31-47(46)65-2)60-24-22-59(23-25-60)21-12-10-8-6-4-3-5-7-9-11-20-54-48(62)35-53-32-38-27-39(33-53)29-40(28-38)34-53/h13-15,18-19,26,30-31,36,38-41H,3-12,16-17,20-25,27-29,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58)
InChIKeyKLSALARRZCZNDM-UHFFFAOYSA-N
XLogP9.94
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.21
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (CID 165437257) is N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1.
What is the InChIKey of N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is KLSALARRZCZNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72N8O4/c1-37-26-49(63)61(44-15-13-14-42(30-44)56-51(64)41-16-17-41)50-45(37)36-55-52(58-50)57-46-19-18-43(31-47(46)65-2)60-24-22-59(23-25-60)21-12-10-8-6-4-3-5-7-9-11-20-54-48(62)35-53-32-38-27-39(33-53)29-40(28-38)34-53/h13-15,18-19,26,30-31,36,38-41H,3-12,16-17,20-25,27-29,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58).
What are the key properties of N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 885.21 g/mol, XLogP of 9.94, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 165437257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).