(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one

C25H29N5O4S — CID 146258055

IUPAC(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)/C=C(\N)c3ccc(CNCCO)cc3)n2)cc1
InChIInChI=1S/C25H29N5O4S/c1-16(2)35(33,34)20-9-7-19(8-10-20)22-15-29-25(27)24(30-22)23(32)13-21(26)18-5-3-17(4-6-18)14-28-11-12-31/h3-10,13,15-16,28,31H,11-12,14,26H2,1-2H3,(H2,27,29)/b21-13-
InChIKeyDMBTUTVQVUFXPF-BKUYFWCQSA-N
MW495.61 g/mol
LogP2.17
Rot. Bonds10

About (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one

(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one (PubChem CID 146258055) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one
PubChem CID146258055
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)/C=C(\N)c3ccc(CNCCO)cc3)n2)cc1
InChIInChI=1S/C25H29N5O4S/c1-16(2)35(33,34)20-9-7-19(8-10-20)22-15-29-25(27)24(30-22)23(32)13-21(26)18-5-3-17(4-6-18)14-28-11-12-31/h3-10,13,15-16,28,31H,11-12,14,26H2,1-2H3,(H2,27,29)/b21-13-
InChIKeyDMBTUTVQVUFXPF-BKUYFWCQSA-N
XLogP2.17
TPSA161.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one (CID 146258055) is (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)/C=C(\N)c3ccc(CNCCO)cc3)n2)cc1.
What is the InChIKey of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one?
The InChIKey is DMBTUTVQVUFXPF-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-16(2)35(33,34)20-9-7-19(8-10-20)22-15-29-25(27)24(30-22)23(32)13-21(26)18-5-3-17(4-6-18)14-28-11-12-31/h3-10,13,15-16,28,31H,11-12,14,26H2,1-2H3,(H2,27,29)/b21-13-.
What are the key properties of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one?
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one has a molecular weight of 495.61 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 146258055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).