(2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C22H26N6O — CID 67969461

IUPAC(2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1ccccc1)C1CC1
InChIInChI=1S/C22H26N6O/c29-22(19(15-8-9-15)26-16-5-2-1-3-6-16)27-17-7-4-12-28(13-17)21-18-10-11-23-20(18)24-14-25-21/h1-3,5-6,10-11,14-15,17,19,26H,4,7-9,12-13H2,(H,27,29)(H,23,24,25)/t17-,19-/m1/s1
InChIKeyNKGRDHPQDZNUFI-IEBWSBKVSA-N
MW390.49 g/mol
LogP2.93
Rot. Bonds6

About (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

(2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 67969461) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID67969461
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name(2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1ccccc1)C1CC1
InChIInChI=1S/C22H26N6O/c29-22(19(15-8-9-15)26-16-5-2-1-3-6-16)27-17-7-4-12-28(13-17)21-18-10-11-23-20(18)24-14-25-21/h1-3,5-6,10-11,14-15,17,19,26H,4,7-9,12-13H2,(H,27,29)(H,23,24,25)/t17-,19-/m1/s1
InChIKeyNKGRDHPQDZNUFI-IEBWSBKVSA-N
XLogP2.93
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 67969461) is (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1ccccc1)C1CC1.
What is the InChIKey of (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is NKGRDHPQDZNUFI-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H26N6O/c29-22(19(15-8-9-15)26-16-5-2-1-3-6-16)27-17-7-4-12-28(13-17)21-18-10-11-23-20(18)24-14-25-21/h1-3,5-6,10-11,14-15,17,19,26H,4,7-9,12-13H2,(H,27,29)(H,23,24,25)/t17-,19-/m1/s1.
What are the key properties of (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
(2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 390.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-anilino-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 67969461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).