N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride

C25H30ClN5O4 — CID 66867908

IUPACN-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)c2c[nH]c3c(-c4c(OCC5CCC5)ccc5c4OCO5)ncnc23)CC1
InChIInChI=1S/C25H29N5O4.ClH/c26-15-4-6-16(7-5-15)30-25(31)17-10-27-23-21(17)28-12-29-22(23)20-18(32-11-14-2-1-3-14)8-9-19-24(20)34-13-33-19;/h8-10,12,14-16,27H,1-7,11,13,26H2,(H,30,31);1H
InChIKeyIHPKCOZMIVQWOG-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.95
Rot. Bonds6

About N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride

N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (PubChem CID 66867908) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
PubChem CID66867908
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC NameN-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)c2c[nH]c3c(-c4c(OCC5CCC5)ccc5c4OCO5)ncnc23)CC1
InChIInChI=1S/C25H29N5O4.ClH/c26-15-4-6-16(7-5-15)30-25(31)17-10-27-23-21(17)28-12-29-22(23)20-18(32-11-14-2-1-3-14)8-9-19-24(20)34-13-33-19;/h8-10,12,14-16,27H,1-7,11,13,26H2,(H,30,31);1H
InChIKeyIHPKCOZMIVQWOG-UHFFFAOYSA-N
XLogP3.95
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 66867473
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 77199050
tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate
CID 66866640
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867392
ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
CID 66867249
4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 142791655
tert-butyl 4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66867309
N-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867608
ethyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 50991517
[(4R)-4-[[4-(5-butoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
CID 174610173
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 50991515
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 71118175

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (CID 66867908) is N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is Cl.NC1CCC(NC(=O)c2c[nH]c3c(-c4c(OCC5CCC5)ccc5c4OCO5)ncnc23)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The InChIKey is IHPKCOZMIVQWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4.ClH/c26-15-4-6-16(7-5-15)30-25(31)17-10-27-23-21(17)28-12-29-22(23)20-18(32-11-14-2-1-3-14)8-9-19-24(20)34-13-33-19;/h8-10,12,14-16,27H,1-7,11,13,26H2,(H,30,31);1H.
What are the key properties of N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride has a molecular weight of 500.00 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is sourced from PubChem (CID 66867908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).