4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C17H23N7O — CID 129266631

IUPAC4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOCCn1cc(Nc2nc(N[C@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIInChI=1S/C17H23N7O/c1-11(12-3-4-12)20-16-14-5-6-18-15(14)22-17(23-16)21-13-9-19-24(10-13)7-8-25-2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H3,18,20,21,22,23)/t11-/m1/s1
InChIKeyMMBSPAVQLIJADA-LLVKDONJSA-N
MW341.42 g/mol
LogP2.75
Rot. Bonds8

About 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 129266631) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID129266631
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOCCn1cc(Nc2nc(N[C@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIInChI=1S/C17H23N7O/c1-11(12-3-4-12)20-16-14-5-6-18-15(14)22-17(23-16)21-13-9-19-24(10-13)7-8-25-2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H3,18,20,21,22,23)/t11-/m1/s1
InChIKeyMMBSPAVQLIJADA-LLVKDONJSA-N
XLogP2.75
TPSA92.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 129266631) is 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COCCn1cc(Nc2nc(N[C@H](C)C3CC3)c3cc[nH]c3n2)cn1.
What is the InChIKey of 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is MMBSPAVQLIJADA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N7O/c1-11(12-3-4-12)20-16-14-5-6-18-15(14)22-17(23-16)21-13-9-19-24(10-13)7-8-25-2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H3,18,20,21,22,23)/t11-/m1/s1.
What are the key properties of 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 341.42 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 129266631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).