N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide

C25H28ClN5O3 — CID 143477837

IUPACN-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4c3N(CCO)CC4)cc2Cl)c1
InChIInChI=1S/C25H28ClN5O3/c1-25(2,3)30-24(33)16-5-4-6-18(13-16)34-21-8-7-17(14-19(21)26)29-23-22-20(27-15-28-23)9-10-31(22)11-12-32/h4-8,13-15,32H,9-12H2,1-3H3,(H,30,33)(H,27,28,29)
InChIKeyGLPQZHHRADBTQT-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.55
Rot. Bonds7

About N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide

N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide (PubChem CID 143477837) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
PubChem CID143477837
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC NameN-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4c3N(CCO)CC4)cc2Cl)c1
InChIInChI=1S/C25H28ClN5O3/c1-25(2,3)30-24(33)16-5-4-6-18(13-16)34-21-8-7-17(14-19(21)26)29-23-22-20(27-15-28-23)9-10-31(22)11-12-32/h4-8,13-15,32H,9-12H2,1-3H3,(H,30,33)(H,27,28,29)
InChIKeyGLPQZHHRADBTQT-UHFFFAOYSA-N
XLogP4.55
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
CID 16737434
N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 59453260
2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 70930808
N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide
CID 59484588
N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide
CID 70930793
3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 59453312
N-tert-butyl-3-[2-chloro-4-[[6-[[[1-(2-hydroxyethylsulfonyl)-2-methylpropan-2-yl]amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride
CID 68670435
N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride
CID 68670955
2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 70864235
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]-piperidin-1-ylmethanone;hydrochloride
CID 68668759
methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
CID 24852929
2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-methoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 59453196

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The IUPAC name of N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide (CID 143477837) is N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide.
What is the SMILES notation for N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The canonical SMILES for N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide is CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4c3N(CCO)CC4)cc2Cl)c1.
What is the InChIKey of N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The InChIKey is GLPQZHHRADBTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-25(2,3)30-24(33)16-5-4-6-18(13-16)34-21-8-7-17(14-19(21)26)29-23-22-20(27-15-28-23)9-10-31(22)11-12-32/h4-8,13-15,32H,9-12H2,1-3H3,(H,30,33)(H,27,28,29).
What are the key properties of N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide has a molecular weight of 481.98 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide is sourced from PubChem (CID 143477837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).