(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C22H24Cl2N6O — CID 67969590

IUPAC(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-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](Nc1cc(Cl)cc(Cl)c1)C1CC1
InChIInChI=1S/C22H24Cl2N6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1
InChIKeyGAWQIOVCXHLEAP-VQIMIIECSA-N
MW459.38 g/mol
LogP4.24
Rot. Bonds6

About (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 67969590) has the molecular formula C22H24Cl2N6O and a molecular weight of 459.38 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID67969590
Molecular FormulaC22H24Cl2N6O
Molecular Weight459.38 g/mol
Exact Mass458.14
IUPAC Name(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-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](Nc1cc(Cl)cc(Cl)c1)C1CC1
InChIInChI=1S/C22H24Cl2N6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1
InChIKeyGAWQIOVCXHLEAP-VQIMIIECSA-N
XLogP4.24
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 67969590) is (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-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](Nc1cc(Cl)cc(Cl)c1)C1CC1.
What is the InChIKey of (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is GAWQIOVCXHLEAP-VQIMIIECSA-N. The full InChI is InChI=1S/C22H24Cl2N6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1.
What are the key properties of (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 459.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 67969590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).