N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

C28H25F3N4O2S — CID 163820023

IUPACN-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
SMILESCC(C)Oc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(SNc4ncccn4)ccc32)cn1
InChIInChI=1S/C28H25F3N4O2S/c1-17(2)37-26-9-4-18(16-34-26)24-14-19(28(29,30)31)5-7-21(24)22-10-13-36-25-15-20(6-8-23(22)25)38-35-27-32-11-3-12-33-27/h3-9,11-12,14-17,22H,10,13H2,1-2H3,(H,32,33,35)/t22-/m1/s1
InChIKeyNUONISJYDHDSBE-JOCHJYFZSA-N
MW538.60 g/mol
LogP7.38
Rot. Bonds7

About N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine (PubChem CID 163820023) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
PubChem CID163820023
Molecular FormulaC28H25F3N4O2S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC NameN-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
SMILESCC(C)Oc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(SNc4ncccn4)ccc32)cn1
InChIInChI=1S/C28H25F3N4O2S/c1-17(2)37-26-9-4-18(16-34-26)24-14-19(28(29,30)31)5-7-21(24)22-10-13-36-25-15-20(6-8-23(22)25)38-35-27-32-11-3-12-33-27/h3-9,11-12,14-17,22H,10,13H2,1-2H3,(H,32,33,35)/t22-/m1/s1
InChIKeyNUONISJYDHDSBE-JOCHJYFZSA-N
XLogP7.38
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The IUPAC name of N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine (CID 163820023) is N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine is CC(C)Oc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(SNc4ncccn4)ccc32)cn1.
What is the InChIKey of N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The InChIKey is NUONISJYDHDSBE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c1-17(2)37-26-9-4-18(16-34-26)24-14-19(28(29,30)31)5-7-21(24)22-10-13-36-25-15-20(6-8-23(22)25)38-35-27-32-11-3-12-33-27/h3-9,11-12,14-17,22H,10,13H2,1-2H3,(H,32,33,35)/t22-/m1/s1.
What are the key properties of N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine has a molecular weight of 538.60 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-4-[2-(6-propan-2-yloxy-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 163820023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).