N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide

C22H37N9O — CID 91003784

IUPACN-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide
SMILESCCc1nc(N=C(N)N=C(C)C(CC)CCC(=O)NC2CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H37N9O/c1-5-16(7-10-19(32)25-17-8-9-17)15(3)24-20(23)28-21-26-18(6-2)27-22(29-21)31-13-11-30(4)12-14-31/h16-17H,5-14H2,1-4H3,(H,25,32)(H2,23,26,27,28,29)
InChIKeyDXCLSPZYXZKRRT-UHFFFAOYSA-N
MW443.60 g/mol
LogP1.68
Rot. Bonds9

About N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide

N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide (PubChem CID 91003784) has the molecular formula C22H37N9O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide
PubChem CID91003784
Molecular FormulaC22H37N9O
Molecular Weight443.60 g/mol
Exact Mass443.31
IUPAC NameN-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide
SMILESCCc1nc(N=C(N)N=C(C)C(CC)CCC(=O)NC2CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H37N9O/c1-5-16(7-10-19(32)25-17-8-9-17)15(3)24-20(23)28-21-26-18(6-2)27-22(29-21)31-13-11-30(4)12-14-31/h16-17H,5-14H2,1-4H3,(H,25,32)(H2,23,26,27,28,29)
InChIKeyDXCLSPZYXZKRRT-UHFFFAOYSA-N
XLogP1.68
TPSA124.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide?
The IUPAC name of N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide (CID 91003784) is N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide.
What is the SMILES notation for N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide?
The canonical SMILES for N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide is CCc1nc(N=C(N)N=C(C)C(CC)CCC(=O)NC2CC2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide?
The InChIKey is DXCLSPZYXZKRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N9O/c1-5-16(7-10-19(32)25-17-8-9-17)15(3)24-20(23)28-21-26-18(6-2)27-22(29-21)31-13-11-30(4)12-14-31/h16-17H,5-14H2,1-4H3,(H,25,32)(H2,23,26,27,28,29).
What are the key properties of N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide?
N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide has a molecular weight of 443.60 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-ethyl-5-[N'-[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]carbamimidoyl]iminohexanamide is sourced from PubChem (CID 91003784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).