N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine

C24H22FN7 — CID 173464977

About N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine

N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine (PubChem CID 173464977) has the molecular formula C24H22FN7 and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine
• PubChem CID: 173464977
• Molecular Formula: C24H22FN7
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.19
• IUPAC Name: N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine
• SMILES: [C-]#[N+]c1cnc(N[C@H](C)c2ccc(NCC3CC3)cc2)nc1-c1c[nH]c2ncc(F)cc12
• InChI: InChI=1S/C24H22FN7/c1-14(16-5-7-18(8-6-16)27-10-15-3-4-15)31-24-30-13-21(26-2)22(32-24)20-12-29-23-19(20)9-17(25)11-28-23/h5-9,11-15,27H,3-4,10H2,1H3,(H,28,29)(H,30,31,32)/t14-/m1/s1
• InChIKey: VDXXHNPKTOJPHE-CQSZACIVSA-N
• XLogP: 5.70
• TPSA: 82.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine?

The IUPAC name of N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine (CID 173464977) is N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine.

What is the SMILES notation for N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine?

The canonical SMILES for N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine is [C-]#[N+]c1cnc(N[C@H](C)c2ccc(NCC3CC3)cc2)nc1-c1c[nH]c2ncc(F)cc12.

What is the InChIKey of N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine?

The InChIKey is VDXXHNPKTOJPHE-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22FN7/c1-14(16-5-7-18(8-6-16)27-10-15-3-4-15)31-24-30-13-21(26-2)22(32-24)20-12-29-23-19(20)9-17(25)11-28-23/h5-9,11-15,27H,3-4,10H2,1H3,(H,28,29)(H,30,31,32)/t14-/m1/s1.

What are the key properties of N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine?

N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine has a molecular weight of 427.49 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine is sourced from PubChem (CID 173464977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).