N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride

C19H29Cl2N7O — CID 154895073

IUPACN-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1cc2n(n1)CCCNC2)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C19H27N7O.2ClH/c27-18(6-5-15-12-17-13-20-7-3-11-26(17)24-15)23-16-4-1-10-25(14-16)19-21-8-2-9-22-19;;/h2,8-9,12,16,20H,1,3-7,10-11,13-14H2,(H,23,27);2*1H
InChIKeyRGWBWCNNFVNIMU-UHFFFAOYSA-N
MW442.40 g/mol
LogP1.73
Rot. Bonds5

About N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride

N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride (PubChem CID 154895073) has the molecular formula C19H29Cl2N7O and a molecular weight of 442.40 g/mol. Its IUPAC name is N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride
PubChem CID154895073
Molecular FormulaC19H29Cl2N7O
Molecular Weight442.40 g/mol
Exact Mass441.18
IUPAC NameN-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1cc2n(n1)CCCNC2)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C19H27N7O.2ClH/c27-18(6-5-15-12-17-13-20-7-3-11-26(17)24-15)23-16-4-1-10-25(14-16)19-21-8-2-9-22-19;;/h2,8-9,12,16,20H,1,3-7,10-11,13-14H2,(H,23,27);2*1H
InChIKeyRGWBWCNNFVNIMU-UHFFFAOYSA-N
XLogP1.73
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride with MolForge

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Related Compounds

1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride
CID 154894563
3-(2-aminophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 120612580
N-(1-pyrimidin-2-ylpiperidin-3-yl)piperidine-4-carboxamide
CID 43712323
3-(2-aminophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 125118161
3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463875
3-methylsulfanyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463878
N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95876895
N,N-dimethyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 176890096
4-(1H-pyrazol-4-yl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]butanamide
CID 125165028
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 97138600
4-(4-chlorophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 70737771
ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
CID 112547177

Frequently Asked Questions

What is the IUPAC name of N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride?
The IUPAC name of N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride (CID 154895073) is N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride?
The canonical SMILES for N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride is Cl.Cl.O=C(CCc1cc2n(n1)CCCNC2)NC1CCCN(c2ncccn2)C1.
What is the InChIKey of N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride?
The InChIKey is RGWBWCNNFVNIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O.2ClH/c27-18(6-5-15-12-17-13-20-7-3-11-26(17)24-15)23-16-4-1-10-25(14-16)19-21-8-2-9-22-19;;/h2,8-9,12,16,20H,1,3-7,10-11,13-14H2,(H,23,27);2*1H.
What are the key properties of N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride?
N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride has a molecular weight of 442.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride is sourced from PubChem (CID 154895073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).