2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide

C23H31Cl2N7O — CID 71553083

IUPAC2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1
InChIInChI=1S/C23H31Cl2N7O/c1-32-10-6-18(7-11-32)30-22(33)19-14-28-23(27-13-15-12-16(24)2-3-20(15)25)31-21(19)29-17-4-8-26-9-5-17/h2-3,12,14,17-18,26H,4-11,13H2,1H3,(H,30,33)(H2,27,28,29,31)
InChIKeyPESSXKPMVDCNQD-UHFFFAOYSA-N
MW492.46 g/mol
LogP3.38
Rot. Bonds7

About 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide

2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide (PubChem CID 71553083) has the molecular formula C23H31Cl2N7O and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide
PubChem CID71553083
Molecular FormulaC23H31Cl2N7O
Molecular Weight492.46 g/mol
Exact Mass491.20
IUPAC Name2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1
InChIInChI=1S/C23H31Cl2N7O/c1-32-10-6-18(7-11-32)30-22(33)19-14-28-23(27-13-15-12-16(24)2-3-20(15)25)31-21(19)29-17-4-8-26-9-5-17/h2-3,12,14,17-18,26H,4-11,13H2,1H3,(H,30,33)(H2,27,28,29,31)
InChIKeyPESSXKPMVDCNQD-UHFFFAOYSA-N
XLogP3.38
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide (CID 71553083) is 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide is CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide?
The InChIKey is PESSXKPMVDCNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N7O/c1-32-10-6-18(7-11-32)30-22(33)19-14-28-23(27-13-15-12-16(24)2-3-20(15)25)31-21(19)29-17-4-8-26-9-5-17/h2-3,12,14,17-18,26H,4-11,13H2,1H3,(H,30,33)(H2,27,28,29,31).
What are the key properties of 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide?
2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 71553083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).