7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C19H33N7 — CID 95871486

IUPAC7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN1CCC[C@H](Nc2nc(NC3CC3)nc3c2CCN(CCN)CC3)C1
InChIInChI=1S/C19H33N7/c1-25-9-2-3-15(13-25)21-18-16-6-10-26(12-8-20)11-7-17(16)23-19(24-18)22-14-4-5-14/h14-15H,2-13,20H2,1H3,(H2,21,22,23,24)/t15-/m0/s1
InChIKeyVLAOXZYBXJVDME-HNNXBMFYSA-N
MW359.52 g/mol
LogP0.92
Rot. Bonds6

About 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 95871486) has the molecular formula C19H33N7 and a molecular weight of 359.52 g/mol. Its IUPAC name is 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95871486
Molecular FormulaC19H33N7
Molecular Weight359.52 g/mol
Exact Mass359.28
IUPAC Name7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN1CCC[C@H](Nc2nc(NC3CC3)nc3c2CCN(CCN)CC3)C1
InChIInChI=1S/C19H33N7/c1-25-9-2-3-15(13-25)21-18-16-6-10-26(12-8-20)11-7-17(16)23-19(24-18)22-14-4-5-14/h14-15H,2-13,20H2,1H3,(H2,21,22,23,24)/t15-/m0/s1
InChIKeyVLAOXZYBXJVDME-HNNXBMFYSA-N
XLogP0.92
TPSA82.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 95871486) is 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CN1CCC[C@H](Nc2nc(NC3CC3)nc3c2CCN(CCN)CC3)C1.
What is the InChIKey of 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is VLAOXZYBXJVDME-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H33N7/c1-25-9-2-3-15(13-25)21-18-16-6-10-26(12-8-20)11-7-17(16)23-19(24-18)22-14-4-5-14/h14-15H,2-13,20H2,1H3,(H2,21,22,23,24)/t15-/m0/s1.
What are the key properties of 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 359.52 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 95871486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).