N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H27N5O2S — CID 69411062

IUPACN-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H27N5O2S/c1-15-9-11-26(12-16-4-6-17(7-5-16)29(3,27)28)13-19(15)25(2)21-18-8-10-22-20(18)23-14-24-21/h4-8,10,14-15,19H,9,11-13H2,1-3H3,(H,22,23,24)
InChIKeyICFLHUVCGKHWBW-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.71
Rot. Bonds5

About N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 69411062) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID69411062
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C21H27N5O2S/c1-15-9-11-26(12-16-4-6-17(7-5-16)29(3,27)28)13-19(15)25(2)21-18-8-10-22-20(18)23-14-24-21/h4-8,10,14-15,19H,9,11-13H2,1-3H3,(H,22,23,24)
InChIKeyICFLHUVCGKHWBW-UHFFFAOYSA-N
XLogP2.71
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 69411062) is N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ICFLHUVCGKHWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-15-9-11-26(12-16-4-6-17(7-5-16)29(3,27)28)13-19(15)25(2)21-18-8-10-22-20(18)23-14-24-21/h4-8,10,14-15,19H,9,11-13H2,1-3H3,(H,22,23,24).
What are the key properties of N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 413.55 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69411062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).