6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

C29H34ClN5O3 — CID 133073599

IUPAC6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESO=C1CN(Cc2ccnc(N3CCCCC3)n2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C29H34ClN5O3/c30-22-11-12-25-24(19-22)33-28(36)21-34(15-5-2-8-18-37-26-9-3-4-10-27(26)38-25)20-23-13-14-31-29(32-23)35-16-6-1-7-17-35/h3-4,9-14,19H,1-2,5-8,15-18,20-21H2,(H,33,36)
InChIKeyIGMUCNGYVCTPFU-UHFFFAOYSA-N
MW536.08 g/mol
LogP5.92
Rot. Bonds3

About 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (PubChem CID 133073599) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
PubChem CID133073599
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Name6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESO=C1CN(Cc2ccnc(N3CCCCC3)n2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C29H34ClN5O3/c30-22-11-12-25-24(19-22)33-28(36)21-34(15-5-2-8-18-37-26-9-3-4-10-27(26)38-25)20-23-13-14-31-29(32-23)35-16-6-1-7-17-35/h3-4,9-14,19H,1-2,5-8,15-18,20-21H2,(H,33,36)
InChIKeyIGMUCNGYVCTPFU-UHFFFAOYSA-N
XLogP5.92
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one with MolForge

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Related Compounds

2-{3-[4-(5-Chloro-2-methoxy-phenyl)-piperazin-1-yl]-propylamino}-pyrimidine-4-carboxylic acid amide
CID 9909211
N-(5-chloro-2-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4876524
2-(5-chloro-2-methoxyanilino)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 53549819
N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 134797675
(+/-)-2-[[3-[4-(5-Chloro-2-methoxyphenyl) piperazin-1-yl]-2-hydroxypropyl]amino]pyrimidine-4-carboxamide
CID 9802263
2-[2-[[2-[3-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethylamino]pyrimidine-4-carboxamide
CID 9872777
2-[[3-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]-2-methoxypropyl]amino]pyrimidine-4-carboxamide
CID 19795937
2-[[3-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-methylamino]pyrimidine-4-carboxamide
CID 19795938
[2-[3-[2-(5-Chloro-2-methoxyphenoxy)ethyl-methylamino]propylamino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 44211717
N-(5-chloro-2-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223204
N-(5-chloro-2-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 46377894
2-(4-chlorophenoxy)-N-{[2-(pyrrolidin-1-yl)pyrimidin-4-yl]methyl}acetamide
CID 76147960

Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The IUPAC name of 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (CID 133073599) is 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is O=C1CN(Cc2ccnc(N3CCCCC3)n2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1.
What is the InChIKey of 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The InChIKey is IGMUCNGYVCTPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c30-22-11-12-25-24(19-22)33-28(36)21-34(15-5-2-8-18-37-26-9-3-4-10-27(26)38-25)20-23-13-14-31-29(32-23)35-16-6-1-7-17-35/h3-4,9-14,19H,1-2,5-8,15-18,20-21H2,(H,33,36).
What are the key properties of 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one has a molecular weight of 536.08 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is sourced from PubChem (CID 133073599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).