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

C20H28N8 — CID 129244987

IUPAC4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cnn(C3CCN(C)CC3)c2)nc2[nH]ccc12)C1CC1
InChIInChI=1S/C20H28N8/c1-13(14-3-4-14)23-19-17-5-8-21-18(17)25-20(26-19)24-15-11-22-28(12-15)16-6-9-27(2)10-7-16/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3,(H3,21,23,24,25,26)/t13-/m0/s1
InChIKeyGPRVZJDKXLACII-ZDUSSCGKSA-N
MW380.50 g/mol
LogP3.38
Rot. Bonds6

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

4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 129244987) has the molecular formula C20H28N8 and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID129244987
Molecular FormulaC20H28N8
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cnn(C3CCN(C)CC3)c2)nc2[nH]ccc12)C1CC1
InChIInChI=1S/C20H28N8/c1-13(14-3-4-14)23-19-17-5-8-21-18(17)25-20(26-19)24-15-11-22-28(12-15)16-6-9-27(2)10-7-16/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3,(H3,21,23,24,25,26)/t13-/m0/s1
InChIKeyGPRVZJDKXLACII-ZDUSSCGKSA-N
XLogP3.38
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 129244987) is 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cnn(C3CCN(C)CC3)c2)nc2[nH]ccc12)C1CC1.
What is the InChIKey of 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is GPRVZJDKXLACII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N8/c1-13(14-3-4-14)23-19-17-5-8-21-18(17)25-20(26-19)24-15-11-22-28(12-15)16-6-9-27(2)10-7-16/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3,(H3,21,23,24,25,26)/t13-/m0/s1.
What are the key properties of 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 380.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 129244987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).