benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate

C31H30N8O2 — CID 146170519

IUPACbenzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(Nc2cc(Nc3ccc4ccccc4n3)ccn2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C31H30N8O2/c1-22-33-29(37-28-19-25(13-14-32-28)35-27-12-11-24-9-5-6-10-26(24)36-27)20-30(34-22)38-15-17-39(18-16-38)31(40)41-21-23-7-3-2-4-8-23/h2-14,19-20H,15-18,21H2,1H3,(H2,32,33,34,35,36,37)
InChIKeyREYUGMASKKSACG-UHFFFAOYSA-N
MW546.64 g/mol
LogP5.67
Rot. Bonds7

About benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 146170519) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID146170519
Molecular FormulaC31H30N8O2
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Namebenzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(Nc2cc(Nc3ccc4ccccc4n3)ccn2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C31H30N8O2/c1-22-33-29(37-28-19-25(13-14-32-28)35-27-12-11-24-9-5-6-10-26(24)36-27)20-30(34-22)38-15-17-39(18-16-38)31(40)41-21-23-7-3-2-4-8-23/h2-14,19-20H,15-18,21H2,1H3,(H2,32,33,34,35,36,37)
InChIKeyREYUGMASKKSACG-UHFFFAOYSA-N
XLogP5.67
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 146170519) is benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1nc(Nc2cc(Nc3ccc4ccccc4n3)ccn2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1.
What is the InChIKey of benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is REYUGMASKKSACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O2/c1-22-33-29(37-28-19-25(13-14-32-28)35-27-12-11-24-9-5-6-10-26(24)36-27)20-30(34-22)38-15-17-39(18-16-38)31(40)41-21-23-7-3-2-4-8-23/h2-14,19-20H,15-18,21H2,1H3,(H2,32,33,34,35,36,37).
What are the key properties of benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 546.64 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-methyl-6-[[4-(quinolin-2-ylamino)-2-pyridinyl]amino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146170519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).