N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine

C50H42N12S2 — CID 129301605

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCN(Cc1cnn(C)c1)c1nc(-c2ccccn2)nc2scc(-c3ccc(-c4cccc(-c5nc(N6CCN(Cc7cccnc7)CC6)c6c(-c7ccccc7)csc6n5)n4)cc3)c12
InChIInChI=1S/C50H42N12S2/c1-59(28-34-27-53-60(2)29-34)47-43-39(32-63-49(43)57-45(55-47)41-13-6-7-21-52-41)36-16-18-37(19-17-36)40-14-8-15-42(54-40)46-56-48(44-38(31-64-50(44)58-46)35-11-4-3-5-12-35)62-24-22-61(23-25-62)30-33-10-9-20-51-26-33/h3-21,26-27,29,31-32H,22-25,28,30H2,1-2H3
InChIKeyJKNVLVYWNBYSKS-UHFFFAOYSA-N
MW875.10 g/mol
LogP9.91
Rot. Bonds11

About N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 129301605) has the molecular formula C50H42N12S2 and a molecular weight of 875.10 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID129301605
Molecular FormulaC50H42N12S2
Molecular Weight875.10 g/mol
Exact Mass874.31
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCN(Cc1cnn(C)c1)c1nc(-c2ccccn2)nc2scc(-c3ccc(-c4cccc(-c5nc(N6CCN(Cc7cccnc7)CC6)c6c(-c7ccccc7)csc6n5)n4)cc3)c12
InChIInChI=1S/C50H42N12S2/c1-59(28-34-27-53-60(2)29-34)47-43-39(32-63-49(43)57-45(55-47)41-13-6-7-21-52-41)36-16-18-37(19-17-36)40-14-8-15-42(54-40)46-56-48(44-38(31-64-50(44)58-46)35-11-4-3-5-12-35)62-24-22-61(23-25-62)30-33-10-9-20-51-26-33/h3-21,26-27,29,31-32H,22-25,28,30H2,1-2H3
InChIKeyJKNVLVYWNBYSKS-UHFFFAOYSA-N
XLogP9.91
TPSA117.77 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.10
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 129301605) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine is CN(Cc1cnn(C)c1)c1nc(-c2ccccn2)nc2scc(-c3ccc(-c4cccc(-c5nc(N6CCN(Cc7cccnc7)CC6)c6c(-c7ccccc7)csc6n5)n4)cc3)c12.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JKNVLVYWNBYSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N12S2/c1-59(28-34-27-53-60(2)29-34)47-43-39(32-63-49(43)57-45(55-47)41-13-6-7-21-52-41)36-16-18-37(19-17-36)40-14-8-15-42(54-40)46-56-48(44-38(31-64-50(44)58-46)35-11-4-3-5-12-35)62-24-22-61(23-25-62)30-33-10-9-20-51-26-33/h3-21,26-27,29,31-32H,22-25,28,30H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 875.10 g/mol, XLogP of 9.91, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-[6-[5-phenyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]phenyl]-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 129301605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).