2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide

C18H24N8O — CID 129244912

IUPAC2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIInChI=1S/C18H24N8O/c1-10(12-4-5-12)22-16-14-6-7-20-15(14)24-18(25-16)23-13-8-21-26(9-13)11(2)17(27)19-3/h6-12H,4-5H2,1-3H3,(H,19,27)(H3,20,22,23,24,25)/t10-,11?/m0/s1
InChIKeyRGMDKUSGXWGFLB-VUWPPUDQSA-N
MW368.45 g/mol
LogP2.42
Rot. Bonds7

About 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide

2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide (PubChem CID 129244912) has the molecular formula C18H24N8O and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide
PubChem CID129244912
Molecular FormulaC18H24N8O
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIInChI=1S/C18H24N8O/c1-10(12-4-5-12)22-16-14-6-7-20-15(14)24-18(25-16)23-13-8-21-26(9-13)11(2)17(27)19-3/h6-12H,4-5H2,1-3H3,(H,19,27)(H3,20,22,23,24,25)/t10-,11?/m0/s1
InChIKeyRGMDKUSGXWGFLB-VUWPPUDQSA-N
XLogP2.42
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide?
The IUPAC name of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide (CID 129244912) is 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide is CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.
What is the InChIKey of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide?
The InChIKey is RGMDKUSGXWGFLB-VUWPPUDQSA-N. The full InChI is InChI=1S/C18H24N8O/c1-10(12-4-5-12)22-16-14-6-7-20-15(14)24-18(25-16)23-13-8-21-26(9-13)11(2)17(27)19-3/h6-12H,4-5H2,1-3H3,(H,19,27)(H3,20,22,23,24,25)/t10-,11?/m0/s1.
What are the key properties of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide?
2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide has a molecular weight of 368.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 129244912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).