4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine

C40H42ClN9O3 — CID 159058449

IUPAC4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine
SMILESCNc1ccc2c(c1)CCO2.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc[nH]c2n1.Nc1ccc2c(c1)CCO2
InChIInChI=1S/C16H16N4O.C9H11NO.C8H9NO.C7H6ClN3/c1-10-18-15-13(5-7-17-15)16(19-10)20(2)12-3-4-14-11(9-12)6-8-21-14;1-10-8-2-3-9-7(6-8)4-5-11-9;9-7-1-2-8-6(5-7)3-4-10-8;1-4-10-6(8)5-2-3-9-7(5)11-4/h3-5,7,9H,6,8H2,1-2H3,(H,17,18,19);2-3,6,10H,4-5H2,1H3;1-2,5H,3-4,9H2;2-3H,1H3,(H,9,10,11)
InChIKeyJYDRVDWHKHUDOQ-UHFFFAOYSA-N
MW732.29 g/mol
LogP7.76
Rot. Bonds3

About 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine

4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 159058449) has the molecular formula C40H42ClN9O3 and a molecular weight of 732.29 g/mol. Its IUPAC name is 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound Name4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine
PubChem CID159058449
Molecular FormulaC40H42ClN9O3
Molecular Weight732.29 g/mol
Exact Mass731.31
IUPAC Name4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine
SMILESCNc1ccc2c(c1)CCO2.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc[nH]c2n1.Nc1ccc2c(c1)CCO2
InChIInChI=1S/C16H16N4O.C9H11NO.C8H9NO.C7H6ClN3/c1-10-18-15-13(5-7-17-15)16(19-10)20(2)12-3-4-14-11(9-12)6-8-21-14;1-10-8-2-3-9-7(6-8)4-5-11-9;9-7-1-2-8-6(5-7)3-4-10-8;1-4-10-6(8)5-2-3-9-7(5)11-4/h3-5,7,9H,6,8H2,1-2H3,(H,17,18,19);2-3,6,10H,4-5H2,1H3;1-2,5H,3-4,9H2;2-3H,1H3,(H,9,10,11)
InChIKeyJYDRVDWHKHUDOQ-UHFFFAOYSA-N
XLogP7.76
TPSA152.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.29
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine with MolForge

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Related Compounds

N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yloxy}-1H-1,3-benzodiazol-2-amine
CID 17755214
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 160333491
4-chloro-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 53438264
5-chloro-3-[[2-[2-(2-ethoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442086
1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea
CID 58588494
4-(4-(benzyloxy)indolin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 68384897
4-[4-[(3-chlorophenyl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[4-[(4-chlorophenyl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 68471072
1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
CID 68980914
N-[(2-chlorophenyl)methyl]-N-(1H-indol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 69841452
4-N-cyclobutyl-2-N-(2,3-dihydro-1-benzofuran-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201204
6-chloro-N-(4-phenylmethoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 87191610
6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 87191832

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine (CID 159058449) is 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine is CNc1ccc2c(c1)CCO2.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc[nH]c2n1.Nc1ccc2c(c1)CCO2.
What is the InChIKey of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is JYDRVDWHKHUDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C9H11NO.C8H9NO.C7H6ClN3/c1-10-18-15-13(5-7-17-15)16(19-10)20(2)12-3-4-14-11(9-12)6-8-21-14;1-10-8-2-3-9-7(6-8)4-5-11-9;9-7-1-2-8-6(5-7)3-4-10-8;1-4-10-6(8)5-2-3-9-7(5)11-4/h3-5,7,9H,6,8H2,1-2H3,(H,17,18,19);2-3,6,10H,4-5H2,1H3;1-2,5H,3-4,9H2;2-3H,1H3,(H,9,10,11).
What are the key properties of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine?
4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 732.29 g/mol, XLogP of 7.76, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2,3-dihydro-1-benzofuran-5-amine;N-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 159058449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).