4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide

C26H28N6O2 — CID 86721813

IUPAC4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C26H28N6O2/c1-2-22(33)32-14-12-18(13-15-32)16-28-25-23(24(27)29-17-30-25)19-8-10-20(11-9-19)26(34)31-21-6-4-3-5-7-21/h2-11,17-18H,1,12-16H2,(H,31,34)(H3,27,28,29,30)
InChIKeyYVCYIVVLAIUXAB-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.81
Rot. Bonds7

About 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide

4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide (PubChem CID 86721813) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide
PubChem CID86721813
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C26H28N6O2/c1-2-22(33)32-14-12-18(13-15-32)16-28-25-23(24(27)29-17-30-25)19-8-10-20(11-9-19)26(34)31-21-6-4-3-5-7-21/h2-11,17-18H,1,12-16H2,(H,31,34)(H3,27,28,29,30)
InChIKeyYVCYIVVLAIUXAB-UHFFFAOYSA-N
XLogP3.81
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide?
The IUPAC name of 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide (CID 86721813) is 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide.
What is the SMILES notation for 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide?
The canonical SMILES for 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide is C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide?
The InChIKey is YVCYIVVLAIUXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-2-22(33)32-14-12-18(13-15-32)16-28-25-23(24(27)29-17-30-25)19-8-10-20(11-9-19)26(34)31-21-6-4-3-5-7-21/h2-11,17-18H,1,12-16H2,(H,31,34)(H3,27,28,29,30).
What are the key properties of 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide?
4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide has a molecular weight of 456.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[(1-prop-2-enoylpiperidin-4-yl)methylamino]pyrimidin-5-yl]-N-phenylbenzamide is sourced from PubChem (CID 86721813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).