2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C27H37N9O — CID 89416771

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CCN3CCN(CC)CC3)cc2)c1C(N)=O
InChIInChI=1S/C27H37N9O/c1-2-34-15-17-35(18-16-34)12-8-20-3-5-22(6-4-20)31-26-24(25(30)37)23(19-29)32-27(33-26)36-13-9-21(7-11-28)10-14-36/h3-6,19,21,29H,2,7-10,12-18H2,1H3,(H2,30,37)(H,31,32,33)/b29-19+
InChIKeyLOHLQMZDHKALKA-VUTHCHCSSA-N
MW503.66 g/mol
LogP2.63
Rot. Bonds10

About 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416771) has the molecular formula C27H37N9O and a molecular weight of 503.66 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416771
Molecular FormulaC27H37N9O
Molecular Weight503.66 g/mol
Exact Mass503.31
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CCN3CCN(CC)CC3)cc2)c1C(N)=O
InChIInChI=1S/C27H37N9O/c1-2-34-15-17-35(18-16-34)12-8-20-3-5-22(6-4-20)31-26-24(25(30)37)23(19-29)32-27(33-26)36-13-9-21(7-11-28)10-14-36/h3-6,19,21,29H,2,7-10,12-18H2,1H3,(H2,30,37)(H,31,32,33)/b29-19+
InChIKeyLOHLQMZDHKALKA-VUTHCHCSSA-N
XLogP2.63
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 46209051
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CID 145988933
CID 145988933
CID 53311639
CID 53311639
CID 53312230
CID 53312230
CID 462902
CID 462902
CID 72711281
CID 72711281
CID 90654583
CID 90654583
CID 90654584
CID 90654584
CID 90654585
CID 90654585

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416771) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CCN3CCN(CC)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is LOHLQMZDHKALKA-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H37N9O/c1-2-34-15-17-35(18-16-34)12-8-20-3-5-22(6-4-20)31-26-24(25(30)37)23(19-29)32-27(33-26)36-13-9-21(7-11-28)10-14-36/h3-6,19,21,29H,2,7-10,12-18H2,1H3,(H2,30,37)(H,31,32,33)/b29-19+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 503.66 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).