N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C28H34F3N7O5 — CID 166863307

IUPACN-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCCN(CCNC1COC1)C(=O)c1ccc(Nc2nc(N[C@@H]3CCOC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2
InChIInChI=1S/C28H34F3N7O5/c1-2-7-38(8-6-32-17-14-41-15-17)26(39)18-3-4-20(23-22(18)42-10-11-43-23)35-27-36-24-21(19(12-33-24)28(29,30)31)25(37-27)34-16-5-9-40-13-16/h3-4,12,16-17,32H,2,5-11,13-15H2,1H3,(H3,33,34,35,36,37)/t16-/m1/s1
InChIKeyKGWCTTLWHMUURZ-MRXNPFEDSA-N
MW605.62 g/mol
LogP3.53
Rot. Bonds11

About N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide

N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 166863307) has the molecular formula C28H34F3N7O5 and a molecular weight of 605.62 g/mol. Its IUPAC name is N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID166863307
Molecular FormulaC28H34F3N7O5
Molecular Weight605.62 g/mol
Exact Mass605.26
IUPAC NameN-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCCN(CCNC1COC1)C(=O)c1ccc(Nc2nc(N[C@@H]3CCOC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2
InChIInChI=1S/C28H34F3N7O5/c1-2-7-38(8-6-32-17-14-41-15-17)26(39)18-3-4-20(23-22(18)42-10-11-43-23)35-27-36-24-21(19(12-33-24)28(29,30)31)25(37-27)34-16-5-9-40-13-16/h3-4,12,16-17,32H,2,5-11,13-15H2,1H3,(H3,33,34,35,36,37)/t16-/m1/s1
InChIKeyKGWCTTLWHMUURZ-MRXNPFEDSA-N
XLogP3.53
TPSA134.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 166863307) is N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CCCN(CCNC1COC1)C(=O)c1ccc(Nc2nc(N[C@@H]3CCOC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2.
What is the InChIKey of N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is KGWCTTLWHMUURZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H34F3N7O5/c1-2-7-38(8-6-32-17-14-41-15-17)26(39)18-3-4-20(23-22(18)42-10-11-43-23)35-27-36-24-21(19(12-33-24)28(29,30)31)25(37-27)34-16-5-9-40-13-16/h3-4,12,16-17,32H,2,5-11,13-15H2,1H3,(H3,33,34,35,36,37)/t16-/m1/s1.
What are the key properties of N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxetan-3-ylamino)ethyl]-5-[[4-[[(3R)-oxolan-3-yl]amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-propyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 166863307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).