1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C21H27N7O3 — CID 126552882

IUPAC1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1cncnc1)C(C)C
InChIInChI=1S/C21H27N7O3/c1-12(2)17(27-19(29)13(3)22-4)21(31)28-16(8-14-6-5-7-25-18(14)28)20(30)26-15-9-23-11-24-10-15/h5-7,9-13,16-17,22H,8H2,1-4H3,(H,26,30)(H,27,29)/t13-,16?,17?/m0/s1
InChIKeyOEBBFYHGEAIXBJ-IGEOTXOUSA-N
MW425.49 g/mol
LogP0.52
Rot. Bonds7

About 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 126552882) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID126552882
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1cncnc1)C(C)C
InChIInChI=1S/C21H27N7O3/c1-12(2)17(27-19(29)13(3)22-4)21(31)28-16(8-14-6-5-7-25-18(14)28)20(30)26-15-9-23-11-24-10-15/h5-7,9-13,16-17,22H,8H2,1-4H3,(H,26,30)(H,27,29)/t13-,16?,17?/m0/s1
InChIKeyOEBBFYHGEAIXBJ-IGEOTXOUSA-N
XLogP0.52
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 126552882) is 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1cncnc1)C(C)C.
What is the InChIKey of 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is OEBBFYHGEAIXBJ-IGEOTXOUSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-12(2)17(27-19(29)13(3)22-4)21(31)28-16(8-14-6-5-7-25-18(14)28)20(30)26-15-9-23-11-24-10-15/h5-7,9-13,16-17,22H,8H2,1-4H3,(H,26,30)(H,27,29)/t13-,16?,17?/m0/s1.
What are the key properties of 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 126552882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).