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

C25H25Cl2N5O3 — CID 16737434

IUPACN-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4cc(Cl)n(CCO)c34)cc2Cl)c1
InChIInChI=1S/C25H25Cl2N5O3/c1-25(2,3)31-24(34)15-5-4-6-17(11-15)35-20-8-7-16(12-18(20)26)30-23-22-19(28-14-29-23)13-21(27)32(22)9-10-33/h4-8,11-14,33H,9-10H2,1-3H3,(H,31,34)(H,28,29,30)
InChIKeyFVAWAFXJILDPCC-UHFFFAOYSA-N
MW514.41 g/mol
LogP5.79
Rot. Bonds7

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

N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide (PubChem CID 16737434) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
PubChem CID16737434
Molecular FormulaC25H25Cl2N5O3
Molecular Weight514.41 g/mol
Exact Mass513.13
IUPAC NameN-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4cc(Cl)n(CCO)c34)cc2Cl)c1
InChIInChI=1S/C25H25Cl2N5O3/c1-25(2,3)31-24(34)15-5-4-6-17(11-15)35-20-8-7-16(12-18(20)26)30-23-22-19(28-14-29-23)13-21(27)32(22)9-10-33/h4-8,11-14,33H,9-10H2,1-3H3,(H,31,34)(H,28,29,30)
InChIKeyFVAWAFXJILDPCC-UHFFFAOYSA-N
XLogP5.79
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 59453260
N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
CID 143477837
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-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide
CID 59484588
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
2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate
CID 91365616
[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
N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 91275759
2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride
CID 87535971
N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide
CID 91404964
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The IUPAC name of N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide (CID 16737434) is N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide.
What is the SMILES notation for N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The canonical SMILES for N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide is CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4cc(Cl)n(CCO)c34)cc2Cl)c1.
What is the InChIKey of N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
The InChIKey is FVAWAFXJILDPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-25(2,3)31-24(34)15-5-4-6-17(11-15)35-20-8-7-16(12-18(20)26)30-23-22-19(28-14-29-23)13-21(27)32(22)9-10-33/h4-8,11-14,33H,9-10H2,1-3H3,(H,31,34)(H,28,29,30).
What are the key properties of N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide?
N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide has a molecular weight of 514.41 g/mol, XLogP of 5.79, 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-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide is sourced from PubChem (CID 16737434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).