N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide

C24H21N7O3 — CID 90683981

IUPACN-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide
SMILESC[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc4ccccc4n3)c2)c2cncnc21
InChIInChI=1S/C24H21N7O3/c1-15(13-32)31-11-20(19-9-26-14-27-24(19)31)23(34)17-6-18(8-25-7-17)28-22(33)12-30-10-16-4-2-3-5-21(16)29-30/h2-11,14-15,32H,12-13H2,1H3,(H,28,33)/t15-/m0/s1
InChIKeyVVRBJJXLCRBUNS-HNNXBMFYSA-N
MW455.48 g/mol
LogP2.60
Rot. Bonds7

About N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide

N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide (PubChem CID 90683981) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide
PubChem CID90683981
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC NameN-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide
SMILESC[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc4ccccc4n3)c2)c2cncnc21
InChIInChI=1S/C24H21N7O3/c1-15(13-32)31-11-20(19-9-26-14-27-24(19)31)23(34)17-6-18(8-25-7-17)28-22(33)12-30-10-16-4-2-3-5-21(16)29-30/h2-11,14-15,32H,12-13H2,1H3,(H,28,33)/t15-/m0/s1
InChIKeyVVRBJJXLCRBUNS-HNNXBMFYSA-N
XLogP2.60
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide?
The IUPAC name of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide (CID 90683981) is N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide.
What is the SMILES notation for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide?
The canonical SMILES for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide is C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc4ccccc4n3)c2)c2cncnc21.
What is the InChIKey of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide?
The InChIKey is VVRBJJXLCRBUNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-15(13-32)31-11-20(19-9-26-14-27-24(19)31)23(34)17-6-18(8-25-7-17)28-22(33)12-30-10-16-4-2-3-5-21(16)29-30/h2-11,14-15,32H,12-13H2,1H3,(H,28,33)/t15-/m0/s1.
What are the key properties of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide?
N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide has a molecular weight of 455.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide is sourced from PubChem (CID 90683981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).