N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide

C20H26N6O2 — CID 118206307

IUPACN-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2ccc3cncnc32)ncc1C(=O)NCCC(C)(C)O
InChIInChI=1S/C20H26N6O2/c1-13(2)25-16-9-17(26-8-5-14-10-21-12-24-18(14)26)23-11-15(16)19(27)22-7-6-20(3,4)28/h5,8-13,28H,6-7H2,1-4H3,(H,22,27)(H,23,25)
InChIKeyQXCJSXBXJGFACL-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.53
Rot. Bonds7

About N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide

N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide (PubChem CID 118206307) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
PubChem CID118206307
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC NameN-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2ccc3cncnc32)ncc1C(=O)NCCC(C)(C)O
InChIInChI=1S/C20H26N6O2/c1-13(2)25-16-9-17(26-8-5-14-10-21-12-24-18(14)26)23-11-15(16)19(27)22-7-6-20(3,4)28/h5,8-13,28H,6-7H2,1-4H3,(H,22,27)(H,23,25)
InChIKeyQXCJSXBXJGFACL-UHFFFAOYSA-N
XLogP2.53
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The IUPAC name of N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide (CID 118206307) is N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide is CC(C)Nc1cc(-n2ccc3cncnc32)ncc1C(=O)NCCC(C)(C)O.
What is the InChIKey of N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
The InChIKey is QXCJSXBXJGFACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-13(2)25-16-9-17(26-8-5-14-10-21-12-24-18(14)26)23-11-15(16)19(27)22-7-6-20(3,4)28/h5,8-13,28H,6-7H2,1-4H3,(H,22,27)(H,23,25).
What are the key properties of N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide?
N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[2,3-d]pyrimidin-7-ylpyridine-3-carboxamide is sourced from PubChem (CID 118206307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).