1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide

C17H27N7O2 — CID 163303088

IUPAC1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)C(C(C)C)N(N)/C=C(\N)c1cncnc1
InChIInChI=1S/C17H27N7O2/c1-11(2)15(17(26)23-6-4-5-14(23)16(25)20-3)24(19)9-13(18)12-7-21-10-22-8-12/h7-11,14-15H,4-6,18-19H2,1-3H3,(H,20,25)/b13-9-
InChIKeyGTYWJNJJIMQHNT-LCYFTJDESA-N
MW361.45 g/mol
LogP-0.33
Rot. Bonds6

About 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide

1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 163303088) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID163303088
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)C(C(C)C)N(N)/C=C(\N)c1cncnc1
InChIInChI=1S/C17H27N7O2/c1-11(2)15(17(26)23-6-4-5-14(23)16(25)20-3)24(19)9-13(18)12-7-21-10-22-8-12/h7-11,14-15H,4-6,18-19H2,1-3H3,(H,20,25)/b13-9-
InChIKeyGTYWJNJJIMQHNT-LCYFTJDESA-N
XLogP-0.33
TPSA130.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide (CID 163303088) is 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)C(C(C)C)N(N)/C=C(\N)c1cncnc1.
What is the InChIKey of 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is GTYWJNJJIMQHNT-LCYFTJDESA-N. The full InChI is InChI=1S/C17H27N7O2/c1-11(2)15(17(26)23-6-4-5-14(23)16(25)20-3)24(19)9-13(18)12-7-21-10-22-8-12/h7-11,14-15H,4-6,18-19H2,1-3H3,(H,20,25)/b13-9-.
What are the key properties of 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163303088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).