N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H22F3N5O2 — CID 156837819

IUPACN-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCO[C@@H]1CCN([C@@H]2COc3ccccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C21H22F3N5O2/c1-30-12-6-7-29(9-12)15-10-31-16-5-3-2-4-13(16)18(15)28-20-14-8-17(21(22,23)24)27-19(14)25-11-26-20/h2-5,8,11-12,15,18H,6-7,9-10H2,1H3,(H2,25,26,27,28)/t12-,15-,18-/m1/s1
InChIKeyNBBGELJPACXHAS-CDHAZOANSA-N
MW433.43 g/mol
LogP3.61
Rot. Bonds4

About N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837819) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837819
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC NameN-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCO[C@@H]1CCN([C@@H]2COc3ccccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C21H22F3N5O2/c1-30-12-6-7-29(9-12)15-10-31-16-5-3-2-4-13(16)18(15)28-20-14-8-17(21(22,23)24)27-19(14)25-11-26-20/h2-5,8,11-12,15,18H,6-7,9-10H2,1H3,(H2,25,26,27,28)/t12-,15-,18-/m1/s1
InChIKeyNBBGELJPACXHAS-CDHAZOANSA-N
XLogP3.61
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837819) is N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CO[C@@H]1CCN([C@@H]2COc3ccccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NBBGELJPACXHAS-CDHAZOANSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-30-12-6-7-29(9-12)15-10-31-16-5-3-2-4-13(16)18(15)28-20-14-8-17(21(22,23)24)27-19(14)25-11-26-20/h2-5,8,11-12,15,18H,6-7,9-10H2,1H3,(H2,25,26,27,28)/t12-,15-,18-/m1/s1.
What are the key properties of N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 433.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).