5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

C25H23F2N7O2 — CID 176711703

IUPAC5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4cnc(C(C)(C)N)nc4)nn3c12
InChIInChI=1S/C25H23F2N7O2/c1-25(2,28)23-29-10-12(11-30-23)15-7-8-18-31-20-16-9-14(21(20)34(18)32-15)19-13(22(35)33(16)3)5-4-6-17(19)36-24(26)27/h4-8,10-11,14,16,24H,9,28H2,1-3H3
InChIKeySHZYPAHTDDQJDO-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.64
Rot. Bonds4

About 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (PubChem CID 176711703) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
PubChem CID176711703
Molecular FormulaC25H23F2N7O2
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Name5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4cnc(C(C)(C)N)nc4)nn3c12
InChIInChI=1S/C25H23F2N7O2/c1-25(2,28)23-29-10-12(11-30-23)15-7-8-18-31-20-16-9-14(21(20)34(18)32-15)19-13(22(35)33(16)3)5-4-6-17(19)36-24(26)27/h4-8,10-11,14,16,24H,9,28H2,1-3H3
InChIKeySHZYPAHTDDQJDO-UHFFFAOYSA-N
XLogP3.64
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The IUPAC name of 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (CID 176711703) is 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The canonical SMILES for 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4cnc(C(C)(C)N)nc4)nn3c12.
What is the InChIKey of 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The InChIKey is SHZYPAHTDDQJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-25(2,28)23-29-10-12(11-30-23)15-7-8-18-31-20-16-9-14(21(20)34(18)32-15)19-13(22(35)33(16)3)5-4-6-17(19)36-24(26)27/h4-8,10-11,14,16,24H,9,28H2,1-3H3.
What are the key properties of 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one has a molecular weight of 491.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).