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

C17H25N7O — CID 70724697

IUPACN-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESCNc1ncc(CN(C)C(=O)CCc2cc3n(n2)CCCNC3)cn1
InChIInChI=1S/C17H25N7O/c1-18-17-20-9-13(10-21-17)12-23(2)16(25)5-4-14-8-15-11-19-6-3-7-24(15)22-14/h8-10,19H,3-7,11-12H2,1-2H3,(H,18,20,21)
InChIKeyMFPCQNBUDJWNNI-UHFFFAOYSA-N
MW343.44 g/mol
LogP0.80
Rot. Bonds6

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

N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (PubChem CID 70724697) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
PubChem CID70724697
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC NameN-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESCNc1ncc(CN(C)C(=O)CCc2cc3n(n2)CCCNC3)cn1
InChIInChI=1S/C17H25N7O/c1-18-17-20-9-13(10-21-17)12-23(2)16(25)5-4-14-8-15-11-19-6-3-7-24(15)22-14/h8-10,19H,3-7,11-12H2,1-2H3,(H,18,20,21)
InChIKeyMFPCQNBUDJWNNI-UHFFFAOYSA-N
XLogP0.80
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The IUPAC name of N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (CID 70724697) is N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.
What is the SMILES notation for N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The canonical SMILES for N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is CNc1ncc(CN(C)C(=O)CCc2cc3n(n2)CCCNC3)cn1.
What is the InChIKey of N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The InChIKey is MFPCQNBUDJWNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-18-17-20-9-13(10-21-17)12-23(2)16(25)5-4-14-8-15-11-19-6-3-7-24(15)22-14/h8-10,19H,3-7,11-12H2,1-2H3,(H,18,20,21).
What are the key properties of N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide has a molecular weight of 343.44 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is sourced from PubChem (CID 70724697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).