N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C23H32N8O3 — CID 90052167

IUPACN-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILESC=CC(=O)NCC(=O)NCCCNC(=O)c1cnc(NCCc2ccncc2)nc1NCCC
InChIInChI=1S/C23H32N8O3/c1-3-9-26-21-18(15-30-23(31-21)28-14-8-17-6-12-24-13-7-17)22(34)27-11-5-10-25-20(33)16-29-19(32)4-2/h4,6-7,12-13,15H,2-3,5,8-11,14,16H2,1H3,(H,25,33)(H,27,34)(H,29,32)(H2,26,28,30,31)
InChIKeyZFDNJPJMICQNOU-UHFFFAOYSA-N
MW468.56 g/mol
LogP0.89
Rot. Bonds15

About N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 90052167) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
PubChem CID90052167
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC NameN-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILESC=CC(=O)NCC(=O)NCCCNC(=O)c1cnc(NCCc2ccncc2)nc1NCCC
InChIInChI=1S/C23H32N8O3/c1-3-9-26-21-18(15-30-23(31-21)28-14-8-17-6-12-24-13-7-17)22(34)27-11-5-10-25-20(33)16-29-19(32)4-2/h4,6-7,12-13,15H,2-3,5,8-11,14,16H2,1H3,(H,25,33)(H,27,34)(H,29,32)(H2,26,28,30,31)
InChIKeyZFDNJPJMICQNOU-UHFFFAOYSA-N
XLogP0.89
TPSA150.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 90052167) is N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is C=CC(=O)NCC(=O)NCCCNC(=O)c1cnc(NCCc2ccncc2)nc1NCCC.
What is the InChIKey of N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The InChIKey is ZFDNJPJMICQNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-3-9-26-21-18(15-30-23(31-21)28-14-8-17-6-12-24-13-7-17)22(34)27-11-5-10-25-20(33)16-29-19(32)4-2/h4,6-7,12-13,15H,2-3,5,8-11,14,16H2,1H3,(H,25,33)(H,27,34)(H,29,32)(H2,26,28,30,31).
What are the key properties of N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 0.89, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(prop-2-enoylamino)acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90052167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).