N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide

C21H23N7O2 — CID 70864316

IUPACN-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide
SMILESNCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)cc1
InChIInChI=1S/C21H23N7O2/c22-14-25-20(29)16-3-1-15(2-4-16)18-7-8-23-21(27-18)26-17-5-6-19(24-13-17)28-9-11-30-12-10-28/h1-8,13H,9-12,14,22H2,(H,25,29)(H,23,26,27)
InChIKeyCFBYFFRSNFVBSE-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.76
Rot. Bonds6

About N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide

N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide (PubChem CID 70864316) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide
PubChem CID70864316
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC NameN-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide
SMILESNCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)cc1
InChIInChI=1S/C21H23N7O2/c22-14-25-20(29)16-3-1-15(2-4-16)18-7-8-23-21(27-18)26-17-5-6-19(24-13-17)28-9-11-30-12-10-28/h1-8,13H,9-12,14,22H2,(H,25,29)(H,23,26,27)
InChIKeyCFBYFFRSNFVBSE-UHFFFAOYSA-N
XLogP1.76
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
N-(aminomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864466
5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56593541
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949
1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone
CID 89095337
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452

Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide (CID 70864316) is N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide is NCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)cc1.
What is the InChIKey of N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide?
The InChIKey is CFBYFFRSNFVBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c22-14-25-20(29)16-3-1-15(2-4-16)18-7-8-23-21(27-18)26-17-5-6-19(24-13-17)28-9-11-30-12-10-28/h1-8,13H,9-12,14,22H2,(H,25,29)(H,23,26,27).
What are the key properties of N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide?
N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide has a molecular weight of 405.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 70864316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).