(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one

C21H24F3N5O2 — CID 146194616

IUPAC(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one
SMILESCc1nc(N[C@@H]2CC[C@@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C21H24F3N5O2/c1-10-18-19(28(3)11(2)20(30)29(18)4)27-21(25-10)26-12-5-6-13(7-12)31-14-8-15(22)17(24)16(23)9-14/h8-9,11-13H,5-7H2,1-4H3,(H,25,26,27)/t11-,12+,13+/m0/s1
InChIKeyZEYOQKIZAOBYRJ-YNEHKIRRSA-N
MW435.45 g/mol
LogP3.42
Rot. Bonds4

About (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one

(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one (PubChem CID 146194616) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one
PubChem CID146194616
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one
SMILESCc1nc(N[C@@H]2CC[C@@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C21H24F3N5O2/c1-10-18-19(28(3)11(2)20(30)29(18)4)27-21(25-10)26-12-5-6-13(7-12)31-14-8-15(22)17(24)16(23)9-14/h8-9,11-13H,5-7H2,1-4H3,(H,25,26,27)/t11-,12+,13+/m0/s1
InChIKeyZEYOQKIZAOBYRJ-YNEHKIRRSA-N
XLogP3.42
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one?
The IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one (CID 146194616) is (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one.
What is the SMILES notation for (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one?
The canonical SMILES for (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one is Cc1nc(N[C@@H]2CC[C@@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one?
The InChIKey is ZEYOQKIZAOBYRJ-YNEHKIRRSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-10-18-19(28(3)11(2)20(30)29(18)4)27-21(25-10)26-12-5-6-13(7-12)31-14-8-15(22)17(24)16(23)9-14/h8-9,11-13H,5-7H2,1-4H3,(H,25,26,27)/t11-,12+,13+/m0/s1.
What are the key properties of (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one?
(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one has a molecular weight of 435.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one is sourced from PubChem (CID 146194616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).