5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

C30H36F2N8O3S — CID 153398805

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@@]6(CCCN(S(C)(=O)=O)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C30H36F2N8O3S/c1-19(2)40-20(3)35-28-23(31)12-22(13-25(28)40)27-24(32)15-34-29(37-27)36-26-7-6-21(14-33-26)16-38-10-11-43-30(17-38)8-5-9-39(18-30)44(4,41)42/h6-7,12-15,19H,5,8-11,16-18H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1
InChIKeyRNYNJWCHWUDEBH-PMERELPUSA-N
MW626.73 g/mol
LogP4.43
Rot. Bonds7

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 153398805) has the molecular formula C30H36F2N8O3S and a molecular weight of 626.73 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-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-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID153398805
Molecular FormulaC30H36F2N8O3S
Molecular Weight626.73 g/mol
Exact Mass626.26
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@@]6(CCCN(S(C)(=O)=O)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C30H36F2N8O3S/c1-19(2)40-20(3)35-28-23(31)12-22(13-25(28)40)27-24(32)15-34-29(37-27)36-26-7-6-21(14-33-26)16-38-10-11-43-30(17-38)8-5-9-39(18-30)44(4,41)42/h6-7,12-15,19H,5,8-11,16-18H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1
InChIKeyRNYNJWCHWUDEBH-PMERELPUSA-N
XLogP4.43
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-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-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-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-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 153398805) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-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-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-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-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@@]6(CCCN(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-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is RNYNJWCHWUDEBH-PMERELPUSA-N. The full InChI is InChI=1S/C30H36F2N8O3S/c1-19(2)40-20(3)35-28-23(31)12-22(13-25(28)40)27-24(32)15-34-29(37-27)36-26-7-6-21(14-33-26)16-38-10-11-43-30(17-38)8-5-9-39(18-30)44(4,41)42/h6-7,12-15,19H,5,8-11,16-18H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1.
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 626.73 g/mol, XLogP of 4.43, 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-[[(6S)-8-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 153398805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).