[2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone

C18H30N6O — CID 56893140

IUPAC[2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone
SMILESCC(C)Nc1nc(N)nc2c1CCN(C(=O)C1(C)CCNCC1)CC2
InChIInChI=1S/C18H30N6O/c1-12(2)21-15-13-4-10-24(11-5-14(13)22-17(19)23-15)16(25)18(3)6-8-20-9-7-18/h12,20H,4-11H2,1-3H3,(H3,19,21,22,23)
InChIKeySJUDPQOEGLCHON-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.20
Rot. Bonds3

About [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone

[2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone (PubChem CID 56893140) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone
PubChem CID56893140
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name[2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone
SMILESCC(C)Nc1nc(N)nc2c1CCN(C(=O)C1(C)CCNCC1)CC2
InChIInChI=1S/C18H30N6O/c1-12(2)21-15-13-4-10-24(11-5-14(13)22-17(19)23-15)16(25)18(3)6-8-20-9-7-18/h12,20H,4-11H2,1-3H3,(H3,19,21,22,23)
InChIKeySJUDPQOEGLCHON-UHFFFAOYSA-N
XLogP1.20
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone?
The IUPAC name of [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone (CID 56893140) is [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone?
The canonical SMILES for [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone is CC(C)Nc1nc(N)nc2c1CCN(C(=O)C1(C)CCNCC1)CC2.
What is the InChIKey of [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone?
The InChIKey is SJUDPQOEGLCHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-12(2)21-15-13-4-10-24(11-5-14(13)22-17(19)23-15)16(25)18(3)6-8-20-9-7-18/h12,20H,4-11H2,1-3H3,(H3,19,21,22,23).
What are the key properties of [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone?
[2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone has a molecular weight of 346.48 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 56893140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).