6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile

C31H40FN7O2 — CID 178025878

IUPAC6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile
SMILESCCCc1ccc(N)c(C#N)c1Cc1nc(OCC23CCCN2C[C@H](F)C3)nc(N(C)C2(CC#N)CC2)c1COC
InChIInChI=1S/C31H40FN7O2/c1-4-6-21-7-8-26(35)24(17-34)23(21)15-27-25(19-40-3)28(38(2)30(10-11-30)12-13-33)37-29(36-27)41-20-31-9-5-14-39(31)18-22(32)16-31/h7-8,22H,4-6,9-12,14-16,18-20,35H2,1-3H3/t22-,31?/m1/s1
InChIKeyXJJYWXUJFJDZCE-HJZHLRNFSA-N
MW561.71 g/mol
LogP4.46
Rot. Bonds12

About 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile

6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile (PubChem CID 178025878) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile.

Molecular Properties

Compound Name6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile
PubChem CID178025878
Molecular FormulaC31H40FN7O2
Molecular Weight561.71 g/mol
Exact Mass561.32
IUPAC Name6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile
SMILESCCCc1ccc(N)c(C#N)c1Cc1nc(OCC23CCCN2C[C@H](F)C3)nc(N(C)C2(CC#N)CC2)c1COC
InChIInChI=1S/C31H40FN7O2/c1-4-6-21-7-8-26(35)24(17-34)23(21)15-27-25(19-40-3)28(38(2)30(10-11-30)12-13-33)37-29(36-27)41-20-31-9-5-14-39(31)18-22(32)16-31/h7-8,22H,4-6,9-12,14-16,18-20,35H2,1-3H3/t22-,31?/m1/s1
InChIKeyXJJYWXUJFJDZCE-HJZHLRNFSA-N
XLogP4.46
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile with MolForge

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Related Compounds

2-[(2S)-4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 167251892
2-[(2S)-4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 169901122
(7R)-2'-amino-4-[(4R)-4-cyanoazepan-1-yl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 171640473
2-[1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-yl]acetonitrile
CID 171640489
(5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 171640496
2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 171640504
[1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate
CID 171640507
[1-[(4R)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate
CID 171640531
(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 171640539
2-[4-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-oxazepan-2-yl]acetonitrile
CID 171640540
4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine
CID 171640543
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine
CID 171640552

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The IUPAC name of 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile (CID 178025878) is 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile.
What is the SMILES notation for 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The canonical SMILES for 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile is CCCc1ccc(N)c(C#N)c1Cc1nc(OCC23CCCN2C[C@H](F)C3)nc(N(C)C2(CC#N)CC2)c1COC.
What is the InChIKey of 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The InChIKey is XJJYWXUJFJDZCE-HJZHLRNFSA-N. The full InChI is InChI=1S/C31H40FN7O2/c1-4-6-21-7-8-26(35)24(17-34)23(21)15-27-25(19-40-3)28(38(2)30(10-11-30)12-13-33)37-29(36-27)41-20-31-9-5-14-39(31)18-22(32)16-31/h7-8,22H,4-6,9-12,14-16,18-20,35H2,1-3H3/t22-,31?/m1/s1.
What are the key properties of 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile?
6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile has a molecular weight of 561.71 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile is sourced from PubChem (CID 178025878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).