1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C24H31N5O — CID 159412102

About 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 159412102) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• PubChem CID: 159412102
• Molecular Formula: C24H31N5O
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.25
• IUPAC Name: 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• SMILES: CC(C)(C)c1cccc(NCC(=O)C[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/C24H31N5O/c1-24(2,3)18-7-4-8-19(13-18)26-14-20(30)12-17-6-5-11-29(15-17)23-21-9-10-25-22(21)27-16-28-23/h4,7-10,13,16-17,26H,5-6,11-12,14-15H2,1-3H3,(H,25,27,28)/t17-/m0/s1
• InChIKey: LORWFDXAKLYOJB-KRWDZBQOSA-N
• XLogP: 4.54
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The IUPAC name of 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 159412102) is 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

What is the SMILES notation for 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The canonical SMILES for 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is CC(C)(C)c1cccc(NCC(=O)C[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1.

What is the InChIKey of 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The InChIKey is LORWFDXAKLYOJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N5O/c1-24(2,3)18-7-4-8-19(13-18)26-14-20(30)12-17-6-5-11-29(15-17)23-21-9-10-25-22(21)27-16-28-23/h4,7-10,13,16-17,26H,5-6,11-12,14-15H2,1-3H3,(H,25,27,28)/t17-/m0/s1.

What are the key properties of 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 405.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 159412102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).