2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile

C24H25F2N7OS — CID 66693653

IUPAC2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(COc3cnc(N4CC(N)C(c5cc(F)ccc5F)C4)nc3)CC2)s1
InChIInChI=1S/C24H25F2N7OS/c25-16-1-2-21(26)19(7-16)20-12-33(13-22(20)28)23-29-9-17(10-30-23)34-14-15-3-5-32(6-4-15)24-31-11-18(8-27)35-24/h1-2,7,9-11,15,20,22H,3-6,12-14,28H2
InChIKeyXPCWAOCGIVPPSG-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile

2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 66693653) has the molecular formula C24H25F2N7OS and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID66693653
Molecular FormulaC24H25F2N7OS
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(COc3cnc(N4CC(N)C(c5cc(F)ccc5F)C4)nc3)CC2)s1
InChIInChI=1S/C24H25F2N7OS/c25-16-1-2-21(26)19(7-16)20-12-33(13-22(20)28)23-29-9-17(10-30-23)34-14-15-3-5-32(6-4-15)24-31-11-18(8-27)35-24/h1-2,7,9-11,15,20,22H,3-6,12-14,28H2
InChIKeyXPCWAOCGIVPPSG-UHFFFAOYSA-N
XLogP3.31
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile (CID 66693653) is 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(N2CCC(COc3cnc(N4CC(N)C(c5cc(F)ccc5F)C4)nc3)CC2)s1.
What is the InChIKey of 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is XPCWAOCGIVPPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7OS/c25-16-1-2-21(26)19(7-16)20-12-33(13-22(20)28)23-29-9-17(10-30-23)34-14-15-3-5-32(6-4-15)24-31-11-18(8-27)35-24/h1-2,7,9-11,15,20,22H,3-6,12-14,28H2.
What are the key properties of 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 497.58 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 66693653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).