(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C19H26F3N7O2 — CID 153444554

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(CCOCC(F)(F)F)c2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C19H26F3N7O2/c1-11(2)15-17(30)26-14-12(3)25-18(27-16(14)28(15)4)23-7-13-8-24-29(9-13)5-6-31-10-19(20,21)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,26,30)(H,23,25,27)/t15-/m0/s1
InChIKeyDTEGGZXBNTUWGW-HNNXBMFYSA-N
MW441.46 g/mol
LogP2.59
Rot. Bonds8

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 153444554) has the molecular formula C19H26F3N7O2 and a molecular weight of 441.46 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID153444554
Molecular FormulaC19H26F3N7O2
Molecular Weight441.46 g/mol
Exact Mass441.21
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(CCOCC(F)(F)F)c2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C19H26F3N7O2/c1-11(2)15-17(30)26-14-12(3)25-18(27-16(14)28(15)4)23-7-13-8-24-29(9-13)5-6-31-10-19(20,21)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,26,30)(H,23,25,27)/t15-/m0/s1
InChIKeyDTEGGZXBNTUWGW-HNNXBMFYSA-N
XLogP2.59
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 153444554) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(CCOCC(F)(F)F)c2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is DTEGGZXBNTUWGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26F3N7O2/c1-11(2)15-17(30)26-14-12(3)25-18(27-16(14)28(15)4)23-7-13-8-24-29(9-13)5-6-31-10-19(20,21)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,26,30)(H,23,25,27)/t15-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 441.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 153444554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).