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

C22H24F3N5O2 — CID 156837770

IUPACN-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOC[C@@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C22H24F3N5O2/c1-31-10-13-6-7-30(9-13)16-11-32-17-5-3-2-4-14(17)19(16)29-21-15-8-18(22(23,24)25)28-20(15)26-12-27-21/h2-5,8,12-13,16,19H,6-7,9-11H2,1H3,(H2,26,27,28,29)/t13-,16+,19+/m1/s1
InChIKeyBSRAQJNNLKFYAJ-AZOIQLNYSA-N
MW447.46 g/mol
LogP3.86
Rot. Bonds5

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

N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837770) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837770
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC NameN-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOC[C@@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C22H24F3N5O2/c1-31-10-13-6-7-30(9-13)16-11-32-17-5-3-2-4-14(17)19(16)29-21-15-8-18(22(23,24)25)28-20(15)26-12-27-21/h2-5,8,12-13,16,19H,6-7,9-11H2,1H3,(H2,26,27,28,29)/t13-,16+,19+/m1/s1
InChIKeyBSRAQJNNLKFYAJ-AZOIQLNYSA-N
XLogP3.86
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-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-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837770) is N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-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-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COC[C@@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BSRAQJNNLKFYAJ-AZOIQLNYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-31-10-13-6-7-30(9-13)16-11-32-17-5-3-2-4-14(17)19(16)29-21-15-8-18(22(23,24)25)28-20(15)26-12-27-21/h2-5,8,12-13,16,19H,6-7,9-11H2,1H3,(H2,26,27,28,29)/t13-,16+,19+/m1/s1.
What are the key properties of N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).