3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride

C21H30ClN7O2 — CID 154997529

IUPAC3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
SMILESCl.NC1CCN(Cc2ccc(-n3ccc(NC(=O)N4CCC(N)C4)nc3=O)cc2)CC1
InChIInChI=1S/C21H29N7O2.ClH/c22-16-5-9-26(10-6-16)13-15-1-3-18(4-2-15)28-12-8-19(25-21(28)30)24-20(29)27-11-7-17(23)14-27;/h1-4,8,12,16-17H,5-7,9-11,13-14,22-23H2,(H,24,25,29,30);1H
InChIKeyBVAULTIOWJCKGF-UHFFFAOYSA-N
MW447.97 g/mol
LogP1.14
Rot. Bonds4

About 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride

3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride (PubChem CID 154997529) has the molecular formula C21H30ClN7O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
PubChem CID154997529
Molecular FormulaC21H30ClN7O2
Molecular Weight447.97 g/mol
Exact Mass447.21
IUPAC Name3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
SMILESCl.NC1CCN(Cc2ccc(-n3ccc(NC(=O)N4CCC(N)C4)nc3=O)cc2)CC1
InChIInChI=1S/C21H29N7O2.ClH/c22-16-5-9-26(10-6-16)13-15-1-3-18(4-2-15)28-12-8-19(25-21(28)30)24-20(29)27-11-7-17(23)14-27;/h1-4,8,12,16-17H,5-7,9-11,13-14,22-23H2,(H,24,25,29,30);1H
InChIKeyBVAULTIOWJCKGF-UHFFFAOYSA-N
XLogP1.14
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperidine-1-carboxamide;hydrochloride
CID 154651532
(3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 154652637
(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 154651626
N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropan-2-yl)piperidine-1-carboxamide
CID 154652414
4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
CID 154652341
(3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride
CID 154651961
(2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 154651317
N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747598
N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466
N-[1-[4-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
(2S,6S)-2-amino-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-6-methylpiperazine-1-carboxamide
CID 155008694
4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
CID 154997710

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride (CID 154997529) is 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride is Cl.NC1CCN(Cc2ccc(-n3ccc(NC(=O)N4CCC(N)C4)nc3=O)cc2)CC1.
What is the InChIKey of 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride?
The InChIKey is BVAULTIOWJCKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2.ClH/c22-16-5-9-26(10-6-16)13-15-1-3-18(4-2-15)28-12-8-19(25-21(28)30)24-20(29)27-11-7-17(23)14-27;/h1-4,8,12,16-17H,5-7,9-11,13-14,22-23H2,(H,24,25,29,30);1H.
What are the key properties of 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride?
3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride has a molecular weight of 447.97 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154997529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).