N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C32H34F5N9O2 — CID 177180040

IUPACN-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(NC(C)c2cccnc2N)c2c(OC)nc(-c3c(C(F)(F)F)c(C)cc4[nH]ncc34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C25H22F4N8O2.C7H12FN/c1-10-8-14-13(9-32-37-14)15(17(10)25(27,28)29)19-18(26)20-16(23(34-19)38-3)22(36-24(35-20)39-4)33-11(2)12-6-5-7-31-21(12)30;8-6-4-7-2-1-3-9(7)5-6/h5-9,11H,1-4H3,(H2,30,31)(H,32,37)(H,33,35,36);6-7H,1-5H2
InChIKeyMNIRGPUATFWMSO-UHFFFAOYSA-N
MW671.68 g/mol
LogP6.39
Rot. Bonds6

About N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177180040) has the molecular formula C32H34F5N9O2 and a molecular weight of 671.68 g/mol. Its IUPAC name is N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound NameN-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID177180040
Molecular FormulaC32H34F5N9O2
Molecular Weight671.68 g/mol
Exact Mass671.28
IUPAC NameN-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(NC(C)c2cccnc2N)c2c(OC)nc(-c3c(C(F)(F)F)c(C)cc4[nH]ncc34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C25H22F4N8O2.C7H12FN/c1-10-8-14-13(9-32-37-14)15(17(10)25(27,28)29)19-18(26)20-16(23(34-19)38-3)22(36-24(35-20)39-4)33-11(2)12-6-5-7-31-21(12)30;8-6-4-7-2-1-3-9(7)5-6/h5-9,11H,1-4H3,(H2,30,31)(H,32,37)(H,33,35,36);6-7H,1-5H2
InChIKeyMNIRGPUATFWMSO-UHFFFAOYSA-N
XLogP6.39
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.68
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177180040) is N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(NC(C)c2cccnc2N)c2c(OC)nc(-c3c(C(F)(F)F)c(C)cc4[nH]ncc34)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is MNIRGPUATFWMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8O2.C7H12FN/c1-10-8-14-13(9-32-37-14)15(17(10)25(27,28)29)19-18(26)20-16(23(34-19)38-3)22(36-24(35-20)39-4)33-11(2)12-6-5-7-31-21(12)30;8-6-4-7-2-1-3-9(7)5-6/h5-9,11H,1-4H3,(H2,30,31)(H,32,37)(H,33,35,36);6-7H,1-5H2.
What are the key properties of N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 671.68 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-3-pyridinyl)ethyl]-8-fluoro-2,5-dimethoxy-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177180040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).