tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate

C27H39N7O4 — CID 154652547

IUPACtert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
SMILESC[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(CN4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c(=O)n2)CCN1
InChIInChI=1S/C27H39N7O4/c1-19-17-33(16-12-28-19)24(35)30-23-11-15-34(25(36)31-23)22-7-5-20(6-8-22)18-32-13-9-21(10-14-32)29-26(37)38-27(2,3)4/h5-8,11,15,19,21,28H,9-10,12-14,16-18H2,1-4H3,(H,29,37)(H,30,31,35,36)/t19-/m1/s1
InChIKeyADCASYTZQKDOBS-LJQANCHMSA-N
MW525.65 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 154652547) has the molecular formula C27H39N7O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
PubChem CID154652547
Molecular FormulaC27H39N7O4
Molecular Weight525.65 g/mol
Exact Mass525.31
IUPAC Nametert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
SMILESC[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(CN4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c(=O)n2)CCN1
InChIInChI=1S/C27H39N7O4/c1-19-17-33(16-12-28-19)24(35)30-23-11-15-34(25(36)31-23)22-7-5-20(6-8-22)18-32-13-9-21(10-14-32)29-26(37)38-27(2,3)4/h5-8,11,15,19,21,28H,9-10,12-14,16-18H2,1-4H3,(H,29,37)(H,30,31,35,36)/t19-/m1/s1
InChIKeyADCASYTZQKDOBS-LJQANCHMSA-N
XLogP2.55
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
CID 154652290
(3R)-N-[1-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-methylpiperazine-1-carboxamide
CID 154652030
N-[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652621
tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
CID 154652494
N-[1-[4-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
[2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 154997670
N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652413
N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropan-2-yl)piperidine-1-carboxamide
CID 154652414
[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 154998865
N-[1-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651648
N-[1-[4-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652016
N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate (CID 154652547) is tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate is C[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(CN4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c(=O)n2)CCN1.
What is the InChIKey of tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is ADCASYTZQKDOBS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H39N7O4/c1-19-17-33(16-12-28-19)24(35)30-23-11-15-34(25(36)31-23)22-7-5-20(6-8-22)18-32-13-9-21(10-14-32)29-26(37)38-27(2,3)4/h5-8,11,15,19,21,28H,9-10,12-14,16-18H2,1-4H3,(H,29,37)(H,30,31,35,36)/t19-/m1/s1.
What are the key properties of tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 525.65 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 154652547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).