4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide

C19H26N6OS — CID 70892121

IUPAC4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2(CN)CCN(c3ncnc4c3CCN4)CC2)s1
InChIInChI=1S/C19H26N6OS/c1-13-2-3-14(27-13)10-22-18(26)19(11-20)5-8-25(9-6-19)17-15-4-7-21-16(15)23-12-24-17/h2-3,12H,4-11,20H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyGAOPZCADZUTPPC-UHFFFAOYSA-N
MW386.53 g/mol
LogP1.68
Rot. Bonds5

About 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide

4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 70892121) has the molecular formula C19H26N6OS and a molecular weight of 386.53 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
PubChem CID70892121
Molecular FormulaC19H26N6OS
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2(CN)CCN(c3ncnc4c3CCN4)CC2)s1
InChIInChI=1S/C19H26N6OS/c1-13-2-3-14(27-13)10-22-18(26)19(11-20)5-8-25(9-6-19)17-15-4-7-21-16(15)23-12-24-17/h2-3,12H,4-11,20H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyGAOPZCADZUTPPC-UHFFFAOYSA-N
XLogP1.68
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide (CID 70892121) is 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2(CN)CCN(c3ncnc4c3CCN4)CC2)s1.
What is the InChIKey of 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is GAOPZCADZUTPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6OS/c1-13-2-3-14(27-13)10-22-18(26)19(11-20)5-8-25(9-6-19)17-15-4-7-21-16(15)23-12-24-17/h2-3,12H,4-11,20H2,1H3,(H,22,26)(H,21,23,24).
What are the key properties of 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide?
4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 386.53 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 70892121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).