N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide

C30H42N8O3 — CID 130211175

IUPACN-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide
SMILESC=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(NC=O)nc2CC)C1
InChIInChI=1S/C30H42N8O3/c1-4-26-30(41-25-12-15-38(20-25)27(40)5-2)34-29(28(33-26)31-21-39)32-22-6-8-23(9-7-22)36-13-10-24(11-14-36)37-18-16-35(3)17-19-37/h5-9,21,24-25H,2,4,10-20H2,1,3H3,(H,32,34)(H,31,33,39)/t25-/m1/s1
InChIKeyAUVXRTDITUZSDV-RUZDIDTESA-N
MW562.72 g/mol
LogP2.73
Rot. Bonds10

About N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide

N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide (PubChem CID 130211175) has the molecular formula C30H42N8O3 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide.

Molecular Properties

Compound NameN-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide
PubChem CID130211175
Molecular FormulaC30H42N8O3
Molecular Weight562.72 g/mol
Exact Mass562.34
IUPAC NameN-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide
SMILESC=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(NC=O)nc2CC)C1
InChIInChI=1S/C30H42N8O3/c1-4-26-30(41-25-12-15-38(20-25)27(40)5-2)34-29(28(33-26)31-21-39)32-22-6-8-23(9-7-22)36-13-10-24(11-14-36)37-18-16-35(3)17-19-37/h5-9,21,24-25H,2,4,10-20H2,1,3H3,(H,32,34)(H,31,33,39)/t25-/m1/s1
InChIKeyAUVXRTDITUZSDV-RUZDIDTESA-N
XLogP2.73
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide?
The IUPAC name of N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide (CID 130211175) is N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide.
What is the SMILES notation for N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide?
The canonical SMILES for N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide is C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(NC=O)nc2CC)C1.
What is the InChIKey of N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide?
The InChIKey is AUVXRTDITUZSDV-RUZDIDTESA-N. The full InChI is InChI=1S/C30H42N8O3/c1-4-26-30(41-25-12-15-38(20-25)27(40)5-2)34-29(28(33-26)31-21-39)32-22-6-8-23(9-7-22)36-13-10-24(11-14-36)37-18-16-35(3)17-19-37/h5-9,21,24-25H,2,4,10-20H2,1,3H3,(H,32,34)(H,31,33,39)/t25-/m1/s1.
What are the key properties of N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide?
N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide has a molecular weight of 562.72 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazin-2-yl]formamide is sourced from PubChem (CID 130211175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).