[4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone

C24H28ClN5O — CID 71206411

IUPAC[4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone
SMILESNN(CC12CC3CCCC(C1)C32)c1ncnc2c1CCN(C(=O)c1ccccc1Cl)C2
InChIInChI=1S/C24H28ClN5O/c25-19-7-2-1-6-17(19)23(31)29-9-8-18-20(12-29)27-14-28-22(18)30(26)13-24-10-15-4-3-5-16(11-24)21(15)24/h1-2,6-7,14-16,21H,3-5,8-13,26H2
InChIKeyNMDYPTMHZVSEDG-UHFFFAOYSA-N
MW437.98 g/mol
LogP3.83
Rot. Bonds4

About [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone

[4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone (PubChem CID 71206411) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone
PubChem CID71206411
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name[4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone
SMILESNN(CC12CC3CCCC(C1)C32)c1ncnc2c1CCN(C(=O)c1ccccc1Cl)C2
InChIInChI=1S/C24H28ClN5O/c25-19-7-2-1-6-17(19)23(31)29-9-8-18-20(12-29)27-14-28-22(18)30(26)13-24-10-15-4-3-5-16(11-24)21(15)24/h1-2,6-7,14-16,21H,3-5,8-13,26H2
InChIKeyNMDYPTMHZVSEDG-UHFFFAOYSA-N
XLogP3.83
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone (CID 71206411) is [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone is NN(CC12CC3CCCC(C1)C32)c1ncnc2c1CCN(C(=O)c1ccccc1Cl)C2.
What is the InChIKey of [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone?
The InChIKey is NMDYPTMHZVSEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O/c25-19-7-2-1-6-17(19)23(31)29-9-8-18-20(12-29)27-14-28-22(18)30(26)13-24-10-15-4-3-5-16(11-24)21(15)24/h1-2,6-7,14-16,21H,3-5,8-13,26H2.
What are the key properties of [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone?
[4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone has a molecular weight of 437.98 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[amino(3-tricyclo[3.3.1.03,9]nonanylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 71206411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).