3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile

C29H25F2N7O2 — CID 146344961

IUPAC3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C5(N)CC(C)(C#N)C5)nc4)cc3n12
InChIInChI=1S/C29H25F2N7O2/c1-28(14-32)12-29(33,13-28)26-34-10-16(11-35-26)15-6-7-18-19(8-15)38-20-9-21(24(38)36-18)37(2)25(39)17-4-3-5-22(23(17)20)40-27(30)31/h3-8,10-11,20-21,27H,9,12-13,33H2,1-2H3/t20-,21-,28?,29?/m1/s1
InChIKeyNBCFWKIYVMVJQE-SCIXCNGFSA-N
MW541.56 g/mol
LogP4.69
Rot. Bonds4

About 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile

3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile (PubChem CID 146344961) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile
PubChem CID146344961
Molecular FormulaC29H25F2N7O2
Molecular Weight541.56 g/mol
Exact Mass541.20
IUPAC Name3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C5(N)CC(C)(C#N)C5)nc4)cc3n12
InChIInChI=1S/C29H25F2N7O2/c1-28(14-32)12-29(33,13-28)26-34-10-16(11-35-26)15-6-7-18-19(8-15)38-20-9-21(24(38)36-18)37(2)25(39)17-4-3-5-22(23(17)20)40-27(30)31/h3-8,10-11,20-21,27H,9,12-13,33H2,1-2H3/t20-,21-,28?,29?/m1/s1
InChIKeyNBCFWKIYVMVJQE-SCIXCNGFSA-N
XLogP4.69
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile?
The IUPAC name of 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile (CID 146344961) is 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C5(N)CC(C)(C#N)C5)nc4)cc3n12.
What is the InChIKey of 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile?
The InChIKey is NBCFWKIYVMVJQE-SCIXCNGFSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c1-28(14-32)12-29(33,13-28)26-34-10-16(11-35-26)15-6-7-18-19(8-15)38-20-9-21(24(38)36-18)37(2)25(39)17-4-3-5-22(23(17)20)40-27(30)31/h3-8,10-11,20-21,27H,9,12-13,33H2,1-2H3/t20-,21-,28?,29?/m1/s1.
What are the key properties of 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile?
3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile has a molecular weight of 541.56 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-[(1R,11R)-18-(difluoromethoxy)-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-1-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 146344961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).