3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea

C29H35N5O3 — CID 118473253

About 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea

3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea (PubChem CID 118473253) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea
• PubChem CID: 118473253
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea
• SMILES: C[C@H](NC(=O)N(C)Cc1ccncn1)c1ccc(OC2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
• InChI: InChI=1S/C29H35N5O3/c1-21(32-29(35)33(2)17-24-13-15-30-20-31-24)23-5-9-27(10-6-23)37-28-14-16-34(18-28)25-7-11-26(12-8-25)36-19-22-3-4-22/h5-13,15,20-22,28H,3-4,14,16-19H2,1-2H3,(H,32,35)/t21-,28?/m0/s1
• InChIKey: MJSUPULSYYTNKB-QDLLFRBVSA-N
• XLogP: 4.83
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea?

The IUPAC name of 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea (CID 118473253) is 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea.

What is the SMILES notation for 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea?

The canonical SMILES for 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea is C[C@H](NC(=O)N(C)Cc1ccncn1)c1ccc(OC2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.

What is the InChIKey of 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea?

The InChIKey is MJSUPULSYYTNKB-QDLLFRBVSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-21(32-29(35)33(2)17-24-13-15-30-20-31-24)23-5-9-27(10-6-23)37-28-14-16-34(18-28)25-7-11-26(12-8-25)36-19-22-3-4-22/h5-13,15,20-22,28H,3-4,14,16-19H2,1-2H3,(H,32,35)/t21-,28?/m0/s1.

What are the key properties of 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea?

3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea has a molecular weight of 501.63 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea is sourced from PubChem (CID 118473253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).