3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one

C29H31FN6O3 — CID 175715064

IUPAC3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CN1CCC2(CCN(c3ncncc3Oc3ccc(F)cc3OCC3CC3)C2)C1
InChIInChI=1S/C29H31FN6O3/c30-21-7-8-24(25(13-21)38-15-20-5-6-20)39-26-14-31-18-32-27(26)35-12-10-29(17-35)9-11-34(16-29)19-36-23-4-2-1-3-22(23)33-28(36)37/h1-4,7-8,13-14,18,20H,5-6,9-12,15-17,19H2,(H,33,37)
InChIKeyTZXQEKFRAPXSCP-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.40
Rot. Bonds8

About 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one

3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one (PubChem CID 175715064) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one
PubChem CID175715064
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CN1CCC2(CCN(c3ncncc3Oc3ccc(F)cc3OCC3CC3)C2)C1
InChIInChI=1S/C29H31FN6O3/c30-21-7-8-24(25(13-21)38-15-20-5-6-20)39-26-14-31-18-32-27(26)35-12-10-29(17-35)9-11-34(16-29)19-36-23-4-2-1-3-22(23)33-28(36)37/h1-4,7-8,13-14,18,20H,5-6,9-12,15-17,19H2,(H,33,37)
InChIKeyTZXQEKFRAPXSCP-UHFFFAOYSA-N
XLogP4.40
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one (CID 175715064) is 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CN1CCC2(CCN(c3ncncc3Oc3ccc(F)cc3OCC3CC3)C2)C1.
What is the InChIKey of 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one?
The InChIKey is TZXQEKFRAPXSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c30-21-7-8-24(25(13-21)38-15-20-5-6-20)39-26-14-31-18-32-27(26)35-12-10-29(17-35)9-11-34(16-29)19-36-23-4-2-1-3-22(23)33-28(36)37/h1-4,7-8,13-14,18,20H,5-6,9-12,15-17,19H2,(H,33,37).
What are the key properties of 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one?
3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one has a molecular weight of 530.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[2-(cyclopropylmethoxy)-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 175715064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).