N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C38H39N11O5 — CID 159712604

IUPACN,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)N(C)C)c13)C=NC2.CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)O)c13)C=NC2
InChIInChI=1S/C20H22N6O2.C18H17N5O3/c1-11(2)28-16-6-13-8-21-7-12(13)5-15(16)25-19-17-14(20(27)26(3)4)9-22-18(17)23-10-24-19;1-9(2)26-14-4-11-6-19-5-10(11)3-13(14)23-17-15-12(18(24)25)7-20-16(15)21-8-22-17/h5-7,9-11H,8H2,1-4H3,(H2,22,23,24,25);3-5,7-9H,6H2,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyMZALQTCDSTUEDT-UHFFFAOYSA-N
MW729.80 g/mol
LogP6.24
Rot. Bonds10

About N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 159712604) has the molecular formula C38H39N11O5 and a molecular weight of 729.80 g/mol. Its IUPAC name is N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID159712604
Molecular FormulaC38H39N11O5
Molecular Weight729.80 g/mol
Exact Mass729.31
IUPAC NameN,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)N(C)C)c13)C=NC2.CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)O)c13)C=NC2
InChIInChI=1S/C20H22N6O2.C18H17N5O3/c1-11(2)28-16-6-13-8-21-7-12(13)5-15(16)25-19-17-14(20(27)26(3)4)9-22-18(17)23-10-24-19;1-9(2)26-14-4-11-6-19-5-10(11)3-13(14)23-17-15-12(18(24)25)7-20-16(15)21-8-22-17/h5-7,9-11H,8H2,1-4H3,(H2,22,23,24,25);3-5,7-9H,6H2,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyMZALQTCDSTUEDT-UHFFFAOYSA-N
XLogP6.24
TPSA207.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.80
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-methyl-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159402019
N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160896683
6-chloro-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162217583
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160896682
3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 162131082
4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 167600605
N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158611782
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 161377753
4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 144594945
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
6-propan-2-yloxy-1H-isoindol-5-amine
CID 159530417
1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one
CID 159835012

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 159712604) is N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)N(C)C)c13)C=NC2.CC(C)Oc1cc2c(cc1Nc1ncnc3[nH]cc(C(=O)O)c13)C=NC2.
What is the InChIKey of N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is MZALQTCDSTUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.C18H17N5O3/c1-11(2)28-16-6-13-8-21-7-12(13)5-15(16)25-19-17-14(20(27)26(3)4)9-22-18(17)23-10-24-19;1-9(2)26-14-4-11-6-19-5-10(11)3-13(14)23-17-15-12(18(24)25)7-20-16(15)21-8-22-17/h5-7,9-11H,8H2,1-4H3,(H2,22,23,24,25);3-5,7-9H,6H2,1-2H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 729.80 g/mol, XLogP of 6.24, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159712604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).