N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide

C20H27N7O2S — CID 56848944

IUPACN-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
SMILESCN(c1ccc(S(=O)(=O)NC(C)(C)C)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H27N7O2S/c1-20(2,3)25-30(28,29)15-5-6-17(22-11-15)26(4)14-8-10-27(12-14)19-16-7-9-21-18(16)23-13-24-19/h5-7,9,11,13-14,25H,8,10,12H2,1-4H3,(H,21,23,24)/t14-/m1/s1
InChIKeyHQVWCBIFJRVNTK-CQSZACIVSA-N
MW429.55 g/mol
LogP2.14
Rot. Bonds5

About N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide

N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide (PubChem CID 56848944) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
PubChem CID56848944
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC NameN-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
SMILESCN(c1ccc(S(=O)(=O)NC(C)(C)C)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H27N7O2S/c1-20(2,3)25-30(28,29)15-5-6-17(22-11-15)26(4)14-8-10-27(12-14)19-16-7-9-21-18(16)23-13-24-19/h5-7,9,11,13-14,25H,8,10,12H2,1-4H3,(H,21,23,24)/t14-/m1/s1
InChIKeyHQVWCBIFJRVNTK-CQSZACIVSA-N
XLogP2.14
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide (CID 56848944) is N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide is CN(c1ccc(S(=O)(=O)NC(C)(C)C)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The InChIKey is HQVWCBIFJRVNTK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-20(2,3)25-30(28,29)15-5-6-17(22-11-15)26(4)14-8-10-27(12-14)19-16-7-9-21-18(16)23-13-24-19/h5-7,9,11,13-14,25H,8,10,12H2,1-4H3,(H,21,23,24)/t14-/m1/s1.
What are the key properties of N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide has a molecular weight of 429.55 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 56848944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).