(Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)

C42H68N12O4 — CID 131733679

IUPAC(Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)
SMILESCCCCc1nc(N)c2n[nH]c(CCCCCCN3CCCC3)c2n1.CCCCc1nc(N)c2n[nH]c(CCCCCCN3CCCC3)c2n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C19H32N6.C4H4O4/c2*1-2-3-11-16-21-17-15(23-24-18(17)19(20)22-16)10-6-4-5-7-12-25-13-8-9-14-25;5-3(6)1-2-4(7)8/h2*2-14H2,1H3,(H,23,24)(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyYUJKESJLQOFTNA-KSBRXOFISA-N
MW805.09 g/mol
LogP6.66
Rot. Bonds22

About (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)

(Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine) (PubChem CID 131733679) has the molecular formula C42H68N12O4 and a molecular weight of 805.09 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine).

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)
PubChem CID131733679
Molecular FormulaC42H68N12O4
Molecular Weight805.09 g/mol
Exact Mass804.55
IUPAC Name(Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)
SMILESCCCCc1nc(N)c2n[nH]c(CCCCCCN3CCCC3)c2n1.CCCCc1nc(N)c2n[nH]c(CCCCCCN3CCCC3)c2n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C19H32N6.C4H4O4/c2*1-2-3-11-16-21-17-15(23-24-18(17)19(20)22-16)10-6-4-5-7-12-25-13-8-9-14-25;5-3(6)1-2-4(7)8/h2*2-14H2,1H3,(H,23,24)(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyYUJKESJLQOFTNA-KSBRXOFISA-N
XLogP6.66
TPSA242.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500805.09
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)?
The IUPAC name of (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine) (CID 131733679) is (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine).
What is the SMILES notation for (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)?
The canonical SMILES for (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine) is CCCCc1nc(N)c2n[nH]c(CCCCCCN3CCCC3)c2n1.CCCCc1nc(N)c2n[nH]c(CCCCCCN3CCCC3)c2n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)?
The InChIKey is YUJKESJLQOFTNA-KSBRXOFISA-N. The full InChI is InChI=1S/2C19H32N6.C4H4O4/c2*1-2-3-11-16-21-17-15(23-24-18(17)19(20)22-16)10-6-4-5-7-12-25-13-8-9-14-25;5-3(6)1-2-4(7)8/h2*2-14H2,1H3,(H,23,24)(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)?
(Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine) has a molecular weight of 805.09 g/mol, XLogP of 6.66, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine) is sourced from PubChem (CID 131733679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).