N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide

C38H49ClN10O5S — CID 146309969

IUPACN-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide
SMILESCn1ncc(-c2nc(NC3CCC(NC(=O)CCCCCCNC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1
InChIInChI=1S/C38H49ClN10O5S/c1-48-30(16-22-7-8-22)25(17-43-48)34-28(39)18-41-37(47-34)45-24-11-9-23(10-12-24)44-32(50)6-4-2-3-5-15-40-38(54)42-19-31-26-20-49(36(53)27(26)21-55-31)29-13-14-33(51)46-35(29)52/h17-18,21-24,29H,2-16,19-20H2,1H3,(H,44,50)(H2,40,42,54)(H,41,45,47)(H,46,51,52)
InChIKeyJGVDNGCBACXBTN-UHFFFAOYSA-N
MW793.39 g/mol
LogP4.59
Rot. Bonds16

About N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide

N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide (PubChem CID 146309969) has the molecular formula C38H49ClN10O5S and a molecular weight of 793.39 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide
PubChem CID146309969
Molecular FormulaC38H49ClN10O5S
Molecular Weight793.39 g/mol
Exact Mass792.33
IUPAC NameN-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide
SMILESCn1ncc(-c2nc(NC3CCC(NC(=O)CCCCCCNC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1
InChIInChI=1S/C38H49ClN10O5S/c1-48-30(16-22-7-8-22)25(17-43-48)34-28(39)18-41-37(47-34)45-24-11-9-23(10-12-24)44-32(50)6-4-2-3-5-15-40-38(54)42-19-31-26-20-49(36(53)27(26)21-55-31)29-13-14-33(51)46-35(29)52/h17-18,21-24,29H,2-16,19-20H2,1H3,(H,44,50)(H2,40,42,54)(H,41,45,47)(H,46,51,52)
InChIKeyJGVDNGCBACXBTN-UHFFFAOYSA-N
XLogP4.59
TPSA192.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.39
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide?
The IUPAC name of N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide (CID 146309969) is N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide.
What is the SMILES notation for N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide?
The canonical SMILES for N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide is Cn1ncc(-c2nc(NC3CCC(NC(=O)CCCCCCNC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1.
What is the InChIKey of N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide?
The InChIKey is JGVDNGCBACXBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN10O5S/c1-48-30(16-22-7-8-22)25(17-43-48)34-28(39)18-41-37(47-34)45-24-11-9-23(10-12-24)44-32(50)6-4-2-3-5-15-40-38(54)42-19-31-26-20-49(36(53)27(26)21-55-31)29-13-14-33(51)46-35(29)52/h17-18,21-24,29H,2-16,19-20H2,1H3,(H,44,50)(H2,40,42,54)(H,41,45,47)(H,46,51,52).
What are the key properties of N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide?
N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide has a molecular weight of 793.39 g/mol, XLogP of 4.59, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-7-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]heptanamide is sourced from PubChem (CID 146309969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).