N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N6O4 — CID 155826063

IUPACN-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.2C2HF3O2/c1-13(2)21-10-14(11-22-15(12-21)5-9-20-22)4-8-19-16-17-6-3-7-18-16;2*3-2(4,5)1(6)7/h3,5-7,9,13-14H,4,8,10-12H2,1-2H3,(H,17,18,19);2*(H,6,7)
InChIKeyDEDTXZQPZSTUBF-UHFFFAOYSA-N
MW528.45 g/mol
LogP3.28
Rot. Bonds5

About N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826063) has the molecular formula C20H26F6N6O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826063
Molecular FormulaC20H26F6N6O4
Molecular Weight528.45 g/mol
Exact Mass528.19
IUPAC NameN-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.2C2HF3O2/c1-13(2)21-10-14(11-22-15(12-21)5-9-20-22)4-8-19-16-17-6-3-7-18-16;2*3-2(4,5)1(6)7/h3,5-7,9,13-14H,4,8,10-12H2,1-2H3,(H,17,18,19);2*(H,6,7)
InChIKeyDEDTXZQPZSTUBF-UHFFFAOYSA-N
XLogP3.28
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 118745999
N-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118744510
N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745998
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747006
N-[2-(dimethylamino)ethyl]-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 134076131
N-(1-ethylpyrazol-4-yl)-4-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 146121168
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885187
1-[(1-Methyl-3-propan-2-ylpyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889053
2-[4-[3-(5-Methylpyrazol-1-yl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154889636
N-[[5-(piperidin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154903541
N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155825807
N-[2-[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826111

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826063) is N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DEDTXZQPZSTUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.2C2HF3O2/c1-13(2)21-10-14(11-22-15(12-21)5-9-20-22)4-8-19-16-17-6-3-7-18-16;2*3-2(4,5)1(6)7/h3,5-7,9,13-14H,4,8,10-12H2,1-2H3,(H,17,18,19);2*(H,6,7).
What are the key properties of N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).