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

C19H24N6OS — CID 24965008

IUPAC4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2(CN)CCN(c3ncnc4[nH]ccc34)CC2)s1
InChIInChI=1S/C19H24N6OS/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/h2-4,7,12H,5-6,8-11,20H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyVXHOGYTTZWYRBE-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.19
Rot. Bonds5

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

4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 24965008) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID24965008
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2(CN)CCN(c3ncnc4[nH]ccc34)CC2)s1
InChIInChI=1S/C19H24N6OS/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/h2-4,7,12H,5-6,8-11,20H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyVXHOGYTTZWYRBE-UHFFFAOYSA-N
XLogP2.19
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 24965008) is 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2(CN)CCN(c3ncnc4[nH]ccc34)CC2)s1.
What is the InChIKey of 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is VXHOGYTTZWYRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/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/h2-4,7,12H,5-6,8-11,20H2,1H3,(H,22,26)(H,21,23,24).
What are the key properties of 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 24965008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).