tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen

C30H37N7O2 — CID 142395633

IUPACtert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen
SMILESCCn1cc(-c2ccnc(Nc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)n2)c(-c2cccnc2)n1.[H][H]
InChIInChI=1S/C30H35N7O2.H2/c1-5-37-20-25(27(35-37)22-8-6-15-31-18-22)26-14-16-32-28(34-26)33-24-12-10-21(11-13-24)23-9-7-17-36(19-23)29(38)39-30(2,3)4;/h6,8,10-16,18,20,23H,5,7,9,17,19H2,1-4H3,(H,32,33,34);1H
InChIKeyHFKAKEDIIOELRN-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.53
Rot. Bonds6

About tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen

tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen (PubChem CID 142395633) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen
PubChem CID142395633
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Nametert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen
SMILESCCn1cc(-c2ccnc(Nc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)n2)c(-c2cccnc2)n1.[H][H]
InChIInChI=1S/C30H35N7O2.H2/c1-5-37-20-25(27(35-37)22-8-6-15-31-18-22)26-14-16-32-28(34-26)33-24-12-10-21(11-13-24)23-9-7-17-36(19-23)29(38)39-30(2,3)4;/h6,8,10-16,18,20,23H,5,7,9,17,19H2,1-4H3,(H,32,33,34);1H
InChIKeyHFKAKEDIIOELRN-UHFFFAOYSA-N
XLogP6.53
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen with MolForge

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Related Compounds

N-(4-propan-2-ylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 6539364
Pyrazolo[1,5-b]pyridazine deriv. 23
CID 6539365
Pyrazolo[1,5-b]pyridazine deriv. 24
CID 6539366
N-{4-[(diethylamino)methyl]phenyl}-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine
CID 10215776
N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
CID 134812662
Jak2-IN-7
CID 155925850
8-[[[5-(6-Methyl-2-pyridinyl)-2-pyridinyl]amino]methyl]-3-pyridazin-3-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 44160200
tert-Butyl 4-(6-(4-aminophenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605037
4-{6-[4-(3-Methyl-ureido)-phenyl]-4-morpholin-4-yl-pyrazolo[3,4-d]pyrimidin-1-yl}-piperidine-1-carboxylic acid tert-butyl ester
CID 44605428
Alk2-IN-5
CID 146478708
4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
US10954216, Example 15
CID 142395452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen (CID 142395633) is tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen is CCn1cc(-c2ccnc(Nc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)n2)c(-c2cccnc2)n1.[H][H].
What is the InChIKey of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen?
The InChIKey is HFKAKEDIIOELRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2.H2/c1-5-37-20-25(27(35-37)22-8-6-15-31-18-22)26-14-16-32-28(34-26)33-24-12-10-21(11-13-24)23-9-7-17-36(19-23)29(38)39-30(2,3)4;/h6,8,10-16,18,20,23H,5,7,9,17,19H2,1-4H3,(H,32,33,34);1H.
What are the key properties of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen?
tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen has a molecular weight of 527.67 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 142395633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).