N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide

C28H30N6O3 — CID 44570854

IUPACN-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCOCOC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIInChI=1S/C28H30N6O3/c1-28(2,37-18-36-3)25-13-12-21(17-31-25)23-14-15-30-27(34-23)32-16-19-8-10-20(11-9-19)26(35)33-24-7-5-4-6-22(24)29/h4-15,17H,16,18,29H2,1-3H3,(H,33,35)(H,30,32,34)
InChIKeyHLOQFDAATGAIOL-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.84
Rot. Bonds10

About N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570854) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570854
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCOCOC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIInChI=1S/C28H30N6O3/c1-28(2,37-18-36-3)25-13-12-21(17-31-25)23-14-15-30-27(34-23)32-16-19-8-10-20(11-9-19)26(35)33-24-7-5-4-6-22(24)29/h4-15,17H,16,18,29H2,1-3H3,(H,33,35)(H,30,32,34)
InChIKeyHLOQFDAATGAIOL-UHFFFAOYSA-N
XLogP4.84
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786071
N-(2-aminophenyl)-4-((4-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570855
N-(2-aminophenyl)-4-((4-(4-(morpholinomethyl)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570930
N-(2-aminophenyl)-4-((4-(3-(2-morpholinoethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570973
N-(2-aminophenyl)-4-((4-(3-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570975
N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)pyridine-4-carboxamide
CID 11846630
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
methyl 4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoate
CID 44453955
Benzoic acid, 4-((2,3-dioxo-4-((4-(2-pyrimidinylamino)phenyl)methyl)-1-piperazinyl)methyl)-, methyl ester
CID 3060253
Methyl 4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzoate
CID 20785943
CaMKII-IN-4
CID 44453787
4-(2-(Dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl)benzamide
CID 66509790

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570854) is N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is COCOC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is HLOQFDAATGAIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-28(2,37-18-36-3)25-13-12-21(17-31-25)23-14-15-30-27(34-23)32-16-19-8-10-20(11-9-19)26(35)33-24-7-5-4-6-22(24)29/h4-15,17H,16,18,29H2,1-3H3,(H,33,35)(H,30,32,34).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 498.59 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[6-[2-(methoxymethoxy)propan-2-yl]-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).