5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

C29H34F2N8O3S — CID 146327219

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@]6(CCN(S(C)(=O)=O)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H34F2N8O3S/c1-18(2)39-19(3)34-27-22(30)11-21(12-24(27)39)26-23(31)14-33-28(36-26)35-25-6-5-20(13-32-25)15-37-9-10-42-29(16-37)7-8-38(17-29)43(4,40)41/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,32,33,35,36)/t29-/m1/s1
InChIKeyKKXSOADDJDNPBC-GDLZYMKVSA-N
MW612.71 g/mol
LogP4.04
Rot. Bonds7

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146327219) has the molecular formula C29H34F2N8O3S and a molecular weight of 612.71 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID146327219
Molecular FormulaC29H34F2N8O3S
Molecular Weight612.71 g/mol
Exact Mass612.24
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@]6(CCN(S(C)(=O)=O)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H34F2N8O3S/c1-18(2)39-19(3)34-27-22(30)11-21(12-24(27)39)26-23(31)14-33-28(36-26)35-25-6-5-20(13-32-25)15-37-9-10-42-29(16-37)7-8-38(17-29)43(4,40)41/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,32,33,35,36)/t29-/m1/s1
InChIKeyKKXSOADDJDNPBC-GDLZYMKVSA-N
XLogP4.04
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.71
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 146327219) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@]6(CCN(S(C)(=O)=O)C6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is KKXSOADDJDNPBC-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H34F2N8O3S/c1-18(2)39-19(3)34-27-22(30)11-21(12-24(27)39)26-23(31)14-33-28(36-26)35-25-6-5-20(13-32-25)15-37-9-10-42-29(16-37)7-8-38(17-29)43(4,40)41/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,32,33,35,36)/t29-/m1/s1.
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 612.71 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146327219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).