cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone

C18H27N5O — CID 56893346

IUPACcyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCC(CNc2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C18H27N5O/c24-18(14-1-2-14)23-9-5-13(6-10-23)11-20-17-15-3-7-19-8-4-16(15)21-12-22-17/h12-14,19H,1-11H2,(H,20,21,22)
InChIKeyHPOHPQNQKYZFFA-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.23
Rot. Bonds4

About cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone

cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone (PubChem CID 56893346) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone
PubChem CID56893346
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Namecyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCC(CNc2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C18H27N5O/c24-18(14-1-2-14)23-9-5-13(6-10-23)11-20-17-15-3-7-19-8-4-16(15)21-12-22-17/h12-14,19H,1-11H2,(H,20,21,22)
InChIKeyHPOHPQNQKYZFFA-UHFFFAOYSA-N
XLogP1.23
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone (CID 56893346) is cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone is O=C(C1CC1)N1CCC(CNc2ncnc3c2CCNCC3)CC1.
What is the InChIKey of cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is HPOHPQNQKYZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c24-18(14-1-2-14)23-9-5-13(6-10-23)11-20-17-15-3-7-19-8-4-16(15)21-12-22-17/h12-14,19H,1-11H2,(H,20,21,22).
What are the key properties of cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone?
cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 329.45 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 56893346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).