2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

C34H45FN6O3 — CID 146565056

IUPAC2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@@H]4CC3CC3)C2)C1)C(C)C
InChIInChI=1S/C34H45FN6O3/c1-20(2)41(21(3)4)32(42)26-13-25(35)8-10-28(26)44-29-14-36-19-37-31(29)39-15-34(16-39)17-40(18-34)33(43)30-23-7-9-27(38-30)24(12-23)11-22-5-6-22/h8,10,13-14,19-24,27,30,38H,5-7,9,11-12,15-18H2,1-4H3/t23-,24+,27+,30+/m1/s1
InChIKeyDJHPKVNSQIOFKC-QGVXFSDMSA-N
MW604.77 g/mol
LogP4.87
Rot. Bonds9

About 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 146565056) has the molecular formula C34H45FN6O3 and a molecular weight of 604.77 g/mol. Its IUPAC name is 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
PubChem CID146565056
Molecular FormulaC34H45FN6O3
Molecular Weight604.77 g/mol
Exact Mass604.35
IUPAC Name2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@@H]4CC3CC3)C2)C1)C(C)C
InChIInChI=1S/C34H45FN6O3/c1-20(2)41(21(3)4)32(42)26-13-25(35)8-10-28(26)44-29-14-36-19-37-31(29)39-15-34(16-39)17-40(18-34)33(43)30-23-7-9-27(38-30)24(12-23)11-22-5-6-22/h8,10,13-14,19-24,27,30,38H,5-7,9,11-12,15-18H2,1-4H3/t23-,24+,27+,30+/m1/s1
InChIKeyDJHPKVNSQIOFKC-QGVXFSDMSA-N
XLogP4.87
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.77
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide with MolForge

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Related Compounds

Dsp-5336
CID 146430058
Revumenib
CID 132212657
5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide
CID 132212900
US10815241, Example 4
CID 146565027
US10815241, Example 9
CID 146565044
US10815241, Example 7
CID 146565064
US10815241, Example 10
CID 146565070
US10815241, Example 5
CID 146565072
US11369605, Example 1
CID 146565077
US10815241, Example 8
CID 146565103
US10815241, Example 11
CID 155926682
tert-Butyl 2-(5-(2-(ethyl(isopropyl)carbamoyl)-4-fluorophenoxy)pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 132212834

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 146565056) is 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)[C@H]3N[C@H]4CC[C@@H]3C[C@@H]4CC3CC3)C2)C1)C(C)C.
What is the InChIKey of 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
The InChIKey is DJHPKVNSQIOFKC-QGVXFSDMSA-N. The full InChI is InChI=1S/C34H45FN6O3/c1-20(2)41(21(3)4)32(42)26-13-25(35)8-10-28(26)44-29-14-36-19-37-31(29)39-15-34(16-39)17-40(18-34)33(43)30-23-7-9-27(38-30)24(12-23)11-22-5-6-22/h8,10,13-14,19-24,27,30,38H,5-7,9,11-12,15-18H2,1-4H3/t23-,24+,27+,30+/m1/s1.
What are the key properties of 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?
2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 604.77 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1S,3S,4R,6S)-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 146565056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).