4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide

C30H31N5O3 — CID 163763107

IUPAC4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(-c2cc3nccc(-c4ccc(OC5CN(C(C)C)C5)c(C#N)c4)c3o2)c(OC)c1)N(C)C
InChIInChI=1S/C30H31N5O3/c1-18(2)35-16-22(17-35)37-26-9-7-19(12-21(26)15-31)23-10-11-33-25-14-28(38-29(23)25)24-8-6-20(13-27(24)36-5)30(32)34(3)4/h6-14,18,22,32H,16-17H2,1-5H3/b32-30-
InChIKeyLZXPVXFYSJZNHV-GCUVURNUSA-N
MW509.61 g/mol
LogP5.40
Rot. Bonds7

About 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide

4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide (PubChem CID 163763107) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide
PubChem CID163763107
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(-c2cc3nccc(-c4ccc(OC5CN(C(C)C)C5)c(C#N)c4)c3o2)c(OC)c1)N(C)C
InChIInChI=1S/C30H31N5O3/c1-18(2)35-16-22(17-35)37-26-9-7-19(12-21(26)15-31)23-10-11-33-25-14-28(38-29(23)25)24-8-6-20(13-27(24)36-5)30(32)34(3)4/h6-14,18,22,32H,16-17H2,1-5H3/b32-30-
InChIKeyLZXPVXFYSJZNHV-GCUVURNUSA-N
XLogP5.40
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide?
The IUPAC name of 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide (CID 163763107) is 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide.
What is the SMILES notation for 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide?
The canonical SMILES for 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide is [H]/N=C(/c1ccc(-c2cc3nccc(-c4ccc(OC5CN(C(C)C)C5)c(C#N)c4)c3o2)c(OC)c1)N(C)C.
What is the InChIKey of 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide?
The InChIKey is LZXPVXFYSJZNHV-GCUVURNUSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-18(2)35-16-22(17-35)37-26-9-7-19(12-21(26)15-31)23-10-11-33-25-14-28(38-29(23)25)24-8-6-20(13-27(24)36-5)30(32)34(3)4/h6-14,18,22,32H,16-17H2,1-5H3/b32-30-.
What are the key properties of 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide?
4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide has a molecular weight of 509.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-cyano-4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N,N-dimethylbenzenecarboximidamide is sourced from PubChem (CID 163763107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).