N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H27N9S — CID 171344794

IUPACN-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=CCSc1nc2nc(C)cc(N3CC[C@@H](C)[C@@H](N(C)c4ncnc5[nH]ccc45)C3)n2n1
InChIInChI=1S/C22H27N9S/c1-5-10-32-22-27-21-26-15(3)11-18(31(21)28-22)30-9-7-14(2)17(12-30)29(4)20-16-6-8-23-19(16)24-13-25-20/h5-6,8,11,13-14,17H,1,7,9-10,12H2,2-4H3,(H,23,24,25)/t14-,17+/m1/s1
InChIKeyILWPAVURZYNMFJ-PBHICJAKSA-N
MW449.59 g/mol
LogP3.33
Rot. Bonds6

About N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171344794) has the molecular formula C22H27N9S and a molecular weight of 449.59 g/mol. Its IUPAC name is N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171344794
Molecular FormulaC22H27N9S
Molecular Weight449.59 g/mol
Exact Mass449.21
IUPAC NameN-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=CCSc1nc2nc(C)cc(N3CC[C@@H](C)[C@@H](N(C)c4ncnc5[nH]ccc45)C3)n2n1
InChIInChI=1S/C22H27N9S/c1-5-10-32-22-27-21-26-15(3)11-18(31(21)28-22)30-9-7-14(2)17(12-30)29(4)20-16-6-8-23-19(16)24-13-25-20/h5-6,8,11,13-14,17H,1,7,9-10,12H2,2-4H3,(H,23,24,25)/t14-,17+/m1/s1
InChIKeyILWPAVURZYNMFJ-PBHICJAKSA-N
XLogP3.33
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171344794) is N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C=CCSc1nc2nc(C)cc(N3CC[C@@H](C)[C@@H](N(C)c4ncnc5[nH]ccc45)C3)n2n1.
What is the InChIKey of N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ILWPAVURZYNMFJ-PBHICJAKSA-N. The full InChI is InChI=1S/C22H27N9S/c1-5-10-32-22-27-21-26-15(3)11-18(31(21)28-22)30-9-7-14(2)17(12-30)29(4)20-16-6-8-23-19(16)24-13-25-20/h5-6,8,11,13-14,17H,1,7,9-10,12H2,2-4H3,(H,23,24,25)/t14-,17+/m1/s1.
What are the key properties of N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 449.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R,4R)-4-methyl-1-(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171344794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).